CID 16133735

3-[[amino-dichloro-[(4-decyl-4-methyl-piperazin-4-ium-1-yl)methyl]-heptahydroxy-hexaoxo-[?]carbonyl]amino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula
C89H111Cl2N11O17
SMILES
CCCCCCCCCC[N+]1(CCN(CC1)CC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N[C@H](C1=CC(=C(C=C1)O)C3=C2O)C(=O)N4)C=C8)Cl)Cl)O)C(=O)NCCC[N+](C)(C)CCCCCCCCCC)O)C
InChI
InChI=1S/C89H109Cl2N11O17/c1-6-8-10-12-14-16-18-20-34-101(3,4)35-22-31-93-85(112)78-60-49-67(106)61(50-100-32-37-102(5,38-33-100)36-21-19-17-15-13-11-9-7-2)81(108)73(60)59-43-53(25-27-65(59)104)75-86(113)99-79(89(116)98-78)80(107)54-26-30-69(63(91)44-54)119-72-47-56-46-71(82(72)109)118-68-29-23-51(39-62(68)90)40-64-83(110)95-76(87(114)97-77(56)88(115)96-75)55-41-57(103)48-58(42-55)117-70-45-52(24-28-66(70)105)74(92)84(111)94-64/h23-30,39,41-49,64,74-80,107H,6-22,31-38,40,50,92H2,1-5H3,(H11-2,93,94,95,96,97,98,99,103,104,105,106,108,109,110,111,112,113,114,115,116)/p+2/t64-,74-,75-,76+,77-,78+,79+,80-/m1/s1
InChIKey
JBHIAQMMWQGXBP-BGAOCRLVSA-P
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carbonyl]amino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1675.7537 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1676.7610 314.0
[M+Na]+ 1698.7429 328.9
[M-H]- 1674.7464 311.6
[M+NH4]+ 1693.7875 317.7
[M+K]+ 1714.7169 308.7
[M+H-H2O]+ 1658.7510 305.9
[M+HCOO]- 1720.7519 317.7
[M+CH3COO]- 1734.7676 318.2
[M+Na-2H]- 1696.7284 320.3
[M]+ 1675.7532 335.0
[M]- 1675.7542 335.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.