CID 394769

3'',3'''-dichloro-4'',4'''-bis(p-carboxybenzyloxy)-5'',5'''-dicarboxy-4',4'-diphenyl-3.beta.-[1-(3'-butenyl)]cholestane

Structural Information

Molecular Formula
C61H72Cl2O10
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC6=CC=C(C=C6)C(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)C(=O)O)C(=O)O)C)C
InChI
InChI=1S/C61H72Cl2O10/c1-35(2)8-6-9-36(3)49-22-23-50-46-21-20-44-28-37(24-26-60(44,4)51(46)25-27-61(49,50)5)10-7-11-45(42-29-47(58(68)69)54(52(62)31-42)72-33-38-12-16-40(17-13-38)56(64)65)43-30-48(59(70)71)55(53(63)32-43)73-34-39-14-18-41(19-15-39)57(66)67/h11-19,29-32,35-37,44,46,49-51H,6-10,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t36-,37+,44+,46+,49-,50+,51+,60+,61-/m1/s1
InChIKey
CBMYONLLLYUFIS-LDFYSQAXSA-N
Compound name
5-[1-[3-carboxy-4-[(4-carboxyphenyl)methoxy]-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(4-carboxyphenyl)methoxy]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

1034.4502 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.4575 283.7
[M+Na]+ 1057.4394 293.1
[M-H]- 1033.4429 290.0
[M+NH4]+ 1052.4840 289.2
[M+K]+ 1073.4134 279.8
[M+H-H2O]+ 1017.4475 265.1
[M+HCOO]- 1079.4484 290.0
[M+CH3COO]- 1093.4641 292.6
[M+Na-2H]- 1055.4249 309.6
[M]+ 1034.4497 316.6
[M]- 1034.4507 316.6
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.