CID 15251158

19536-24-4

Structural Information

Molecular Formula
C27H44O6
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O
InChI
InChI=1S/C27H44O6/c1-23(2,31)9-6-10-26(5,32)22-8-12-27(33)17-13-19(28)18-14-20(29)21(30)15-24(18,3)16(17)7-11-25(22,27)4/h13,16,18,20-22,29-33H,6-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-,24+,25+,26-,27+/m0/s1
InChIKey
KFLDRYHMXLUSFO-ISSBNPATSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

464.31378 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 216.6
[M+Na]+ 487.30300 219.6
[M-H]- 463.30650 213.6
[M+NH4]+ 482.34760 232.5
[M+K]+ 503.27694 214.6
[M+H-H2O]+ 447.31104 214.4
[M+HCOO]- 509.31198 214.4
[M+CH3COO]- 523.32763 228.9
[M+Na-2H]- 485.28845 217.8
[M]+ 464.31323 212.0
[M]- 464.31433 212.0
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

patents stripe