2098-65-9 (C22H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)O

InChI

InChI=1S/C22H28O3/c1-12(23)22(25)9-7-16-14-5-4-13-10-19(24)15-11-18(15)21(13,3)17(14)6-8-20(16,22)2/h4-5,10,14-18,25H,6-9,11H2,1-3H3/t14-,15+,16-,17-,18-,20-,21-,22-/m0/s1

InChIKey

HEQOAVAMLQHQHC-BCJMKXOLSA-N

Compound name

(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-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]+	341.211136	184.8
[M+Na]+	363.193078	193.9
[M-H]-	339.196584	189.7
[M+NH4]+	358.237683	204.0
[M+K]+	379.167018	188.4
[M+H-H2O]+	323.201120	180.0
[M+HCOO]-	385.202061	192.0
[M+CH3COO]-	399.217711	193.7
[M+Na-2H]-	361.178526	186.0
[M]+	340.20331142	184.9
[M]-	340.20440858	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.211136

184.8

[M+Na]+

363.193078

193.9

[M-H]-

339.196584

189.7

[M+NH4]+

358.237683

204.0

[M+K]+

379.167018

188.4

[M+H-H2O]+

323.201120

180.0

[M+HCOO]-

385.202061

192.0

[M+CH3COO]-

399.217711

193.7

[M+Na-2H]-

361.178526

186.0

[M]+

340.20331142

184.9

[M]-

340.20440858

184.9

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

2098-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe