CID 11442945

3beta-(beta-d-glucopyranosyloxy)pregna-5,16-diene-20-one

Structural Information

Molecular Formula
C27H40O7
SMILES
CC(=O)C1=CC[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/C27H40O7/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/h4,6,16-17,19-25,28,30-32H,5,7-13H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
QGPKWSCRJIOXBP-XLDQIIBYSA-N
Compound name
1-[(3S,8R,9S,10R,13S,14S)-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-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2774 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.28468 213.8
[M+Na]+ 499.26662 219.7
[M+NH4]+ 494.31122 222.1
[M+K]+ 515.24056 214.1
[M-H]- 475.27012 215.9
[M+Na-2H]- 497.25207 211.7
[M]+ 476.27685 215.1
[M]- 476.27795 215.1
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.