CID 460278

5.alpha.-3-[bis(3'-carboxy-5'-chloro-4'-hydroxyphenyl)methylene]cholestane

Structural Information

Molecular Formula
C42H54Cl2O6
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(CCC(=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C4)C)C
InChI
InChI=1S/C42H54Cl2O6/c1-22(2)7-6-8-23(3)31-11-12-32-28-10-9-27-17-24(13-15-41(27,4)33(28)14-16-42(31,32)5)36(25-18-29(39(47)48)37(45)34(43)20-25)26-19-30(40(49)50)38(46)35(44)21-26/h18-23,27-28,31-33,45-46H,6-17H2,1-5H3,(H,47,48)(H,49,50)/t23-,27+,28+,31-,32+,33+,41+,42-/m1/s1
InChIKey
QMQKZUNDPJSAQO-BYBFVVQMSA-N
Compound name
5-[(3-carboxy-5-chloro-4-hydroxyphenyl)-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

724.3298 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.33708 265.6
[M+Na]+ 747.31902 265.2
[M-H]- 723.32252 268.3
[M+NH4]+ 742.36362 270.2
[M+K]+ 763.29296 259.0
[M+H-H2O]+ 707.32706 260.5
[M+HCOO]- 769.32800 251.5
[M+CH3COO]- 783.34365 279.5
[M+Na-2H]- 745.30447 251.0
[M]+ 724.32925 263.2
[M]- 724.33035 263.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.