CID 12313294

Neriantogenin

Structural Information

Molecular Formula
C23H32O4
SMILES
CC12CCC(CC1CCC3C2CCC4(C3C(C=C4C5=CC(=O)OC5)O)C)O
InChI
InChI=1S/C23H32O4/c1-22-7-5-15(24)10-14(22)3-4-16-17(22)6-8-23(2)18(11-19(25)21(16)23)13-9-20(26)27-12-13/h9,11,14-17,19,21,24-25H,3-8,10,12H2,1-2H3
InChIKey
LOUCJBIZSPLEFL-UHFFFAOYSA-N
Compound name
3-(3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.23007 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 191.0
[M+Na]+ 395.21929 196.3
[M-H]- 371.22279 197.0
[M+NH4]+ 390.26389 211.0
[M+K]+ 411.19323 190.9
[M+H-H2O]+ 355.22733 185.9
[M+HCOO]- 417.22827 198.0
[M+CH3COO]- 431.24392 199.2
[M+Na-2H]- 393.20474 187.9
[M]+ 372.22952 184.7
[M]- 372.23062 184.7
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

No patent data available for this compound.