PubChemLite - Chembl461699 (C22H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2C=C([C@@H](C[C@H]3[C@](C1=O)(CCCC3(C)C)C)O)C(=O)C2=C

InChI

InChI=1S/C22H30O5/c1-12-14-9-15(19(12)25)16(24)11-18-21(3,4)7-6-8-22(18,5)20(26)17(10-14)27-13(2)23/h9,14,16-18,24H,1,6-8,10-11H2,2-5H3/t14-,16+,17-,18+,22+/m0/s1

InChIKey

WJAMERXGFWVGIW-NVQRBQOGSA-N

Compound name

[(2R,4R,9R,11S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

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]+	375.21660	185.4
[M+Na]+	397.19854	192.7
[M-H]-	373.20204	185.0
[M+NH4]+	392.24314	203.4
[M+K]+	413.17248	189.0
[M+H-H2O]+	357.20658	185.5
[M+HCOO]-	419.20752	195.3
[M+CH3COO]-	433.22317	215.6
[M+Na-2H]-	395.18399	182.8
[M]+	374.20877	182.4
[M]-	374.20987	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

185.4

[M+Na]+

397.19854

192.7

[M-H]-

373.20204

185.0

[M+NH4]+

392.24314

203.4

[M+K]+

413.17248

189.0

[M+H-H2O]+

357.20658

185.5

[M+HCOO]-

419.20752

195.3

[M+CH3COO]-

433.22317

215.6

[M+Na-2H]-

395.18399

182.8

[M]+

374.20877

182.4

[M]-

374.20987

182.4

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

Chembl461699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe