PubChemLite - Neridienone a (C21H26O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

InChIKey

UYGZZVKOVWATFR-GGLFOPPFSA-N

Compound name

(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

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]+	327.19548	178.8
[M+Na]+	349.17742	186.1
[M-H]-	325.18092	182.9
[M+NH4]+	344.22202	201.2
[M+K]+	365.15136	180.3
[M+H-H2O]+	309.18546	173.0
[M+HCOO]-	371.18640	190.0
[M+CH3COO]-	385.20205	188.6
[M+Na-2H]-	347.16287	179.3
[M]+	326.18765	175.5
[M]-	326.18875	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19548

178.8

[M+Na]+

349.17742

186.1

[M-H]-

325.18092

182.9

[M+NH4]+

344.22202

201.2

[M+K]+

365.15136

180.3

[M+H-H2O]+

309.18546

173.0

[M+HCOO]-

371.18640

190.0

[M+CH3COO]-

385.20205

188.6

[M+Na-2H]-

347.16287

179.3

[M]+

326.18765

175.5

[M]-

326.18875

175.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Neridienone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe