CID 12302371

Xysmalogenin

Structural Information

Molecular Formula
C23H32O4
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
InChI
InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1
InChIKey
ZICGJBPBLVXOBM-MITUEXOSSA-N
Compound name
3-[(3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

372.23007 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 191.1
[M+Na]+ 395.21929 196.8
[M-H]- 371.22279 197.0
[M+NH4]+ 390.26389 212.8
[M+K]+ 411.19323 191.3
[M+H-H2O]+ 355.22733 185.6
[M+HCOO]- 417.22827 198.0
[M+CH3COO]- 431.24392 199.4
[M+Na-2H]- 393.20474 189.6
[M]+ 372.22952 184.9
[M]- 372.23062 184.9
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.