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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	373.237346	191.0
[M+Na]+	395.219288	196.3
[M-H]-	371.222794	197.0
[M+NH4]+	390.263893	211.0
[M+K]+	411.193228	190.9
[M+H-H2O]+	355.227330	185.9
[M+HCOO]-	417.228271	198.0
[M+CH3COO]-	431.243921	199.2
[M+Na-2H]-	393.204736	187.9
[M]+	372.22952142	184.7
[M]-	372.23061858	184.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.