PubChemLite - Sr 11302 (C26H32O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C2=CC=C(C=C2)C

InChI

InChI=1S/C26H32O2/c1-19-11-13-23(14-12-19)22(10-6-8-20(2)18-25(27)28)15-16-24-21(3)9-7-17-26(24,4)5/h6,8,10-16,18H,7,9,17H2,1-5H3,(H,27,28)/b8-6+,16-15+,20-18+,22-10-

InChIKey

RQANARBNMTXCDM-DKOHIBGUSA-N

Compound name

(2E,4E,6Z,8E)-3-methyl-7-(4-methylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

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]+	377.24751	194.8
[M+Na]+	399.22945	198.4
[M-H]-	375.23295	198.7
[M+NH4]+	394.27405	208.1
[M+K]+	415.20339	191.5
[M+H-H2O]+	359.23749	187.8
[M+HCOO]-	421.23843	209.2
[M+CH3COO]-	435.25408	219.2
[M+Na-2H]-	397.21490	189.8
[M]+	376.23968	192.1
[M]-	376.24078	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.24751

194.8

[M+Na]+

399.22945

198.4

[M-H]-

375.23295

198.7

[M+NH4]+

394.27405

208.1

[M+K]+

415.20339

191.5

[M+H-H2O]+

359.23749

187.8

[M+HCOO]-

421.23843

209.2

[M+CH3COO]-

435.25408

219.2

[M+Na-2H]-

397.21490

189.8

[M]+

376.23968

192.1

[M]-

376.24078

192.1

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

Sr 11302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe