CID 476626

5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[(3s,5s,8r,9r,10s,13r,14r,17r)-17-[(1r)-1,5-dimethylhexyl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]butyl]-3-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C46H64Cl2O6
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)CCCC(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/C46H64Cl2O6/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/h22-28,31-32,35,38-39,49-50H,7-21H2,1-6H3,(H,51,52)(H,53,54)/t27-,28+,31+,35-,38-,39-,44+,45-,46+/m1/s1
InChIKey
CXLJDPOARNLBPG-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]butyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

782.408 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.41528 278.3
[M+Na]+ 805.39722 277.1
[M-H]- 781.40072 280.3
[M+NH4]+ 800.44182 282.5
[M+K]+ 821.37116 271.3
[M+H-H2O]+ 765.40526 272.9
[M+HCOO]- 827.40620 262.9
[M+CH3COO]- 841.42185 289.8
[M+Na-2H]- 803.38267 263.6
[M]+ 782.40745 278.2
[M]- 782.40855 278.2
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.