CID 139291712

Pregnenolone beta-d-glucoside

Structural Information

Molecular Formula
C27H42O7
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
InChI
InChI=1S/C27H42O7/c1-14(29)18-6-7-19-17-5-4-15-12-16(8-10-26(15,2)20(17)9-11-27(18,19)3)33-25-24(32)23(31)22(30)21(13-28)34-25/h4,16-25,28,30-32H,5-13H2,1-3H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
KCBQUTGDLFZEIG-KNSPFVISSA-N
Compound name
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.29306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 215.8
[M+Na]+ 501.28228 217.1
[M-H]- 477.28578 217.4
[M+NH4]+ 496.32688 228.0
[M+K]+ 517.25622 213.7
[M+H-H2O]+ 461.29032 210.2
[M+HCOO]- 523.29126 213.5
[M+CH3COO]- 537.30691 234.5
[M+Na-2H]- 499.26773 210.2
[M]+ 478.29251 208.6
[M]- 478.29361 208.6
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.