CID 101088151

(3s,8s,9r,10s,11r,13r,14s,17r)-10,13-dimethyl-17-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,11-triol

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@]3([C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H50O3/c1-17(2)19(4)27(5)15-25(27)18(3)22-10-11-23-24-9-8-20-14-21(31)12-13-29(20,7)30(24,33)26(32)16-28(22,23)6/h8,17-19,21-26,31-33H,9-16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1
InChIKey
OTTVISRUYFBLEW-ORQXTBIKSA-N
Compound name
(3S,8S,9R,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 210.1
[M+Na]+ 481.36522 213.9
[M-H]- 457.36872 212.8
[M+NH4]+ 476.40982 224.4
[M+K]+ 497.33916 210.0
[M+H-H2O]+ 441.37326 207.5
[M+HCOO]- 503.37420 208.4
[M+CH3COO]- 517.38985 236.2
[M+Na-2H]- 479.35067 204.3
[M]+ 458.37545 207.4
[M]- 458.37655 207.4
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.