CID 476624

5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-3-[(3r,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]prop-1-enyl]-3-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C45H60Cl2O6
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)CC=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/C45H60Cl2O6/c1-25(2)8-7-9-26(3)34-12-13-37-44(34,5)19-16-38-43(4)17-14-27(20-30(43)15-18-45(37,38)6)10-11-31(28-21-32(41(50)51)39(48)35(46)23-28)29-22-33(42(52)53)40(49)36(47)24-29/h11,21-27,30,34,37-38,48-49H,7-10,12-20H2,1-6H3,(H,50,51)(H,52,53)/t26-,27+,30+,34-,37-,38-,43+,44-,45+/m1/s1
InChIKey
UYJBMJRLTJVMSZ-FTHSNOGGSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[(3R,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]prop-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.3767 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.38398 274.1
[M+Na]+ 789.36592 273.8
[M-H]- 765.36942 276.4
[M+NH4]+ 784.41052 279.0
[M+K]+ 805.33986 267.4
[M+H-H2O]+ 749.37396 269.0
[M+HCOO]- 811.37490 259.2
[M+CH3COO]- 825.39055 286.5
[M+Na-2H]- 787.35137 259.9
[M]+ 766.37615 273.1
[M]- 766.37725 273.1
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.