CID 171119425

Calibagenin

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@@H]([C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@H](CCC(C)C)O
InChI
InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)22-15-24(30)25-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19-,20+,21-,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
QDUVMEJWYMFEJG-JADNCZAWSA-N
Compound name
(3S,8R,9S,10R,13R,14S,15R,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.3447 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.5
[M+Na]+ 441.33392 211.0
[M-H]- 417.33742 209.3
[M+NH4]+ 436.37852 227.3
[M+K]+ 457.30786 205.3
[M+H-H2O]+ 401.34196 205.5
[M+HCOO]- 463.34290 210.9
[M+CH3COO]- 477.35855 227.4
[M+Na-2H]- 439.31937 203.0
[M]+ 418.34415 202.8
[M]- 418.34525 202.8
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.