CID 118707101

Chembl3311217

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-23,28-31H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1
InChIKey
QJRLXYVGODKDLM-QRNSNYTOSA-N
Compound name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.35526 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 214.1
[M+Na]+ 459.34448 215.4
[M-H]- 435.34798 211.6
[M+NH4]+ 454.38908 231.7
[M+K]+ 475.31842 209.6
[M+H-H2O]+ 419.35252 210.5
[M+HCOO]- 481.35346 212.2
[M+CH3COO]- 495.36911 226.3
[M+Na-2H]- 457.32993 211.1
[M]+ 436.35471 206.6
[M]- 436.35581 206.6
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.