PubChemLite - Nsc686758 (C22H28O5)

Structural Information

Molecular Formula

SMILES

CCC1C2=CC(=O)OC3=C(C(=C(C(=C23)O1)CC=C(C)C)O)C(C(C)CC)O

InChI

InChI=1S/C22H28O5/c1-6-12(5)19(24)18-20(25)13(9-8-11(3)4)21-17-14(15(7-2)26-21)10-16(23)27-22(17)18/h8,10,12,15,19,24-25H,6-7,9H2,1-5H3

InChIKey

CTPMCQDCRDSJQI-UHFFFAOYSA-N

Compound name

3-ethyl-10-hydroxy-9-(1-hydroxy-2-methylbutyl)-11-(3-methylbut-2-enyl)-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-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]+	373.20094	193.8
[M+Na]+	395.18288	200.9
[M-H]-	371.18638	197.3
[M+NH4]+	390.22748	206.9
[M+K]+	411.15682	198.8
[M+H-H2O]+	355.19092	188.4
[M+HCOO]-	417.19186	205.9
[M+CH3COO]-	431.20751	221.0
[M+Na-2H]-	393.16833	191.2
[M]+	372.19311	200.7
[M]-	372.19421	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20094

193.8

[M+Na]+

395.18288

200.9

[M-H]-

371.18638

197.3

[M+NH4]+

390.22748

206.9

[M+K]+

411.15682

198.8

[M+H-H2O]+

355.19092

188.4

[M+HCOO]-

417.19186

205.9

[M+CH3COO]-

431.20751

221.0

[M+Na-2H]-

393.16833

191.2

[M]+

372.19311

200.7

[M]-

372.19421

200.7

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

Nsc686758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe