CID 15558753

Diginatigenin

Structural Information

Molecular Formula
C23H34O6
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O)O
InChI
InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1
InChIKey
DICIZKAHXOVVHI-BOYBCVSISA-N
Compound name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3,12,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

406.23553 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 197.2
[M+Na]+ 429.22475 202.4
[M-H]- 405.22825 200.5
[M+NH4]+ 424.26935 216.4
[M+K]+ 445.19869 197.3
[M+H-H2O]+ 389.23279 193.7
[M+HCOO]- 451.23373 199.7
[M+CH3COO]- 465.24938 204.0
[M+Na-2H]- 427.21020 194.5
[M]+ 406.23498 190.4
[M]- 406.23608 190.4
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

patents stripe