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]+ 477.284676 214.9
[M+Na]+ 499.266618 217.1
[M-H]- 475.270124 217.0
[M+NH4]+ 494.311223 227.2
[M+K]+ 515.240558 213.6
[M+H-H2O]+ 459.274660 209.0
[M+HCOO]- 521.275601 214.0
[M+CH3COO]- 535.291251 234.0
[M+Na-2H]- 497.252066 210.1
[M]+ 476.27685142 209.1
[M]- 476.27794858 209.1
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.