CID 10571

16-formyl-gitoxigenin

Structural Information

Molecular Formula
C24H34O6
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)O
InChI
InChI=1S/C24H34O6/c1-22-7-5-16(26)10-15(22)3-4-18-17(22)6-8-23(2)21(14-9-20(27)29-12-14)19(30-13-25)11-24(18,23)28/h9,13,15-19,21,26,28H,3-8,10-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1
InChIKey
WPPUBSWJDJKYDK-DMQWCLGJSA-N
Compound name
[(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-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-16-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

418.23553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 199.3
[M+Na]+ 441.22475 205.1
[M+NH4]+ 436.26935 210.3
[M+K]+ 457.19869 198.5
[M-H]- 417.22825 201.7
[M+Na-2H]- 439.21020 199.6
[M]+ 418.23498 200.8
[M]- 418.23608 200.8
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