CID 14747

3-formyl-gitaloxigenin

Structural Information

Molecular Formula
C25H34O7
SMILES
C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)OC=O
InChI
InChI=1S/C25H34O7/c1-23-7-5-17(31-13-26)10-16(23)3-4-19-18(23)6-8-24(2)22(15-9-21(28)30-12-15)20(32-14-27)11-25(19,24)29/h9,13-14,16-20,22,29H,3-8,10-12H2,1-2H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1
InChIKey
AISBGAJDNGFBRL-KMESBTIVSA-N
Compound name
[(3S,5R,10S,13R,14S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 205.4
[M+Na]+ 469.21966 211.0
[M+NH4]+ 464.26426 215.6
[M+K]+ 485.19360 204.3
[M-H]- 445.22316 207.5
[M+Na-2H]- 467.20511 205.6
[M]+ 446.22989 206.7
[M]- 446.23099 206.7
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.