CID 10479483

Schembl991109

Structural Information

Molecular Formula
C27H42O6
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)([C@H]5CCC(O5)(C)C)O)O
InChI
InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
JWXMXJQGIRXWDG-YPVLXUMRSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-5,5-dimethyloxolan-2-yl]-1-hydroxyethyl]-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

1
References

40
Patents

462.29813 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 211.9
[M+Na]+ 485.28735 216.8
[M-H]- 461.29085 214.7
[M+NH4]+ 480.33195 230.9
[M+K]+ 501.26129 212.2
[M+H-H2O]+ 445.29539 209.5
[M+HCOO]- 507.29633 211.4
[M+CH3COO]- 521.31198 228.8
[M+Na-2H]- 483.27280 211.0
[M]+ 462.29758 206.9
[M]- 462.29868 206.9
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