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

No literature data available for this compound.

Patent stripe

patents stripe