CID 16133728

3-[(amino-dichloro-heptahydroxy-hexaoxo-[?]carbonyl)amino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula
C73H78Cl2N9O17
SMILES
CCCCCCCCCC[N+](C)(C)CCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O
InChI
InChI=1S/C73H77Cl2N9O17/c1-4-5-6-7-8-9-10-11-22-84(2,3)23-12-21-77-69(94)63-46-34-43(86)35-52(89)58(46)45-28-38(15-17-50(45)87)60-70(95)83-64(73(98)82-63)65(90)39-16-20-54(48(75)29-39)101-57-32-41-31-56(66(57)91)100-53-19-13-36(24-47(53)74)25-49-67(92)79-61(71(96)81-62(41)72(97)80-60)40-26-42(85)33-44(27-40)99-55-30-37(14-18-51(55)88)59(76)68(93)78-49/h13-20,24,26-35,49,59-65,90H,4-12,21-23,25,76H2,1-3H3,(H12-,77,78,79,80,81,82,83,85,86,87,88,89,91,92,93,94,95,96,97,98)/p+1/t49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
QUJGRWINFNYVMC-TZOUMCJZSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-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(51),47,49,62,65-henicosaene-52-carbonyl]amino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1422.4893 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1423.4966 302.4
[M+Na]+ 1445.4785 317.2
[M-H]- 1421.4820 300.9
[M+NH4]+ 1440.5231 306.3
[M+K]+ 1461.4525 297.8
[M+H-H2O]+ 1405.4866 293.9
[M+HCOO]- 1467.4875 306.5
[M+CH3COO]- 1481.5032 307.3
[M+Na-2H]- 1443.4640 308.2
[M]+ 1422.4888 320.9
[M]- 1422.4898 320.9
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.