CID 16133731

3-[[amino-dichloro-[3-(dimethylamino)propylcarbamoyl]-heptahydroxy-hexaoxo-[?]yl]methylamino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula
C79H92Cl2N11O17
SMILES
CCCCCCCCCC[N+](C)(C)CCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NCCCN(C)C)O
InChI
InChI=1S/C79H91Cl2N11O17/c1-6-7-8-9-10-11-12-13-27-92(4,5)28-15-24-83-40-51-57(96)39-50-63(71(51)98)49-33-43(18-20-55(49)94)65-76(103)90-69(79(106)89-68(50)75(102)84-25-14-26-91(2)3)70(97)44-19-23-59(53(81)34-44)109-62-37-46-36-61(72(62)99)108-58-22-16-41(29-52(58)80)30-54-73(100)86-66(77(104)88-67(46)78(105)87-65)45-31-47(93)38-48(32-45)107-60-35-42(17-21-56(60)95)64(82)74(101)85-54/h16-23,29,31-39,54,64-70,83,97H,6-15,24-28,30,40,82H2,1-5H3,(H12-,84,85,86,87,88,89,90,93,94,95,96,98,99,100,101,102,103,104,105,106)/p+1/t54-,64-,65-,66+,67-,68+,69+,70-/m1/s1
InChIKey
YNMOYHLINQTFRF-UJYLQPTNSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-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-henicosaen-48-yl]methylamino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1536.605 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1537.6123 307.5
[M+Na]+ 1559.5942 321.9
[M-H]- 1535.5977 306.2
[M+NH4]+ 1554.6388 311.3
[M+K]+ 1575.5682 303.1
[M+H-H2O]+ 1519.6023 298.7
[M+HCOO]- 1581.6032 311.3
[M+CH3COO]- 1595.6189 312.0
[M+Na-2H]- 1557.5797 315.7
[M]+ 1536.6045 326.1
[M]- 1536.6055 326.1
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.