Schembl6427045 (C26H36O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC(=O)C2CCCC2)/C)/C

InChI

InChI=1S/C26H36O3/c1-19(15-16-23-21(3)12-9-17-26(23,4)5)10-8-11-20(2)18-24(27)29-25(28)22-13-6-7-14-22/h8,10-11,15-16,18,22H,6-7,9,12-14,17H2,1-5H3/b11-8+,16-15+,19-10+,20-18+

InChIKey

AQATYODUBKUTKI-FUQLHJDNSA-N

Compound name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] cyclopentanecarboxylate

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]+	397.273726	203.1
[M+Na]+	419.255668	204.2
[M-H]-	395.259174	207.3
[M+NH4]+	414.300273	217.6
[M+K]+	435.229608	198.8
[M+H-H2O]+	379.263710	196.9
[M+HCOO]-	441.264651	216.2
[M+CH3COO]-	455.280301	221.7
[M+Na-2H]-	417.241116	194.0
[M]+	396.26590142	199.7
[M]-	396.26699858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.273726

203.1

[M+Na]+

419.255668

204.2

[M-H]-

395.259174

207.3

[M+NH4]+

414.300273

217.6

[M+K]+

435.229608

198.8

[M+H-H2O]+

379.263710

196.9

[M+HCOO]-

441.264651

216.2

[M+CH3COO]-

455.280301

221.7

[M+Na-2H]-

417.241116

194.0

[M]+

396.26590142

199.7

[M]-

396.26699858

199.7

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

Schembl6427045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe