CID 461868

(5.alpha.)-3.beta.-[4,4-di(5'-chloro-4'-hydroxy-3'-carboxy)phenyl-1-buten-2-yl]cholestane

Structural Information

Molecular Formula
C46H62Cl2O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C)C
InChI
InChI=1S/C46H62Cl2O6/c1-26(2)9-7-10-27(3)35-13-14-38-45(35,5)20-17-39-44(4)18-15-28(21-31(44)16-19-46(38,39)6)11-8-12-32(29-22-33(42(51)52)40(49)36(47)24-29)30-23-34(43(53)54)41(50)37(48)25-30/h12,22-28,31,35,38-39,49-50H,7-11,13-21H2,1-6H3,(H,51,52)(H,53,54)/t27-,28+,31+,35-,38-,39-,44+,45-,46+/m1/s1
InChIKey
GIROFDPWWWBCCJ-RPNPWPFQSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(3S,5S,8R,9R,10S,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.39233 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.39961 277.8
[M+Na]+ 803.38155 277.0
[M-H]- 779.38505 279.8
[M+NH4]+ 798.42615 282.1
[M+K]+ 819.35549 270.5
[M+H-H2O]+ 763.38959 272.5
[M+HCOO]- 825.39053 262.5
[M+CH3COO]- 839.40618 289.0
[M+Na-2H]- 801.36700 263.1
[M]+ 780.39178 277.0
[M]- 780.39288 277.0
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.