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 203.9
[M+Na]+ 469.21966 208.5
[M-H]- 445.22316 210.2
[M+NH4]+ 464.26426 222.7
[M+K]+ 485.19360 204.9
[M+H-H2O]+ 429.22770 198.6
[M+HCOO]- 491.22864 210.7
[M+CH3COO]- 505.24429 228.4
[M+Na-2H]- 467.20511 202.1
[M]+ 446.22989 202.1
[M]- 446.23099 202.1
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

patents stripe