PubChemLite - 3-cyclohexene-1-carboxylic acid, 3,4-dimethyl-, (1-methylethylidene)di-4,1-phenylene ester (C33H40O4)

Structural Information

Molecular Formula

SMILES

CC1=C(CC(CC1)C(=O)OC2=CC=C(C=C2)C(C)(C)C3=CC=C(C=C3)OC(=O)C4CCC(=C(C4)C)C)C

InChI

InChI=1S/C33H40O4/c1-21-7-9-25(19-23(21)3)31(34)36-29-15-11-27(12-16-29)33(5,6)28-13-17-30(18-14-28)37-32(35)26-10-8-22(2)24(4)20-26/h11-18,25-26H,7-10,19-20H2,1-6H3

InChIKey

VZARETAGQKHPLY-UHFFFAOYSA-N

Compound name

[4-[2-[4-(3,4-dimethylcyclohex-3-ene-1-carbonyl)oxyphenyl]propan-2-yl]phenyl] 3,4-dimethylcyclohex-3-ene-1-carboxylate

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]+	501.29994	225.9
[M+Na]+	523.28188	227.6
[M-H]-	499.28538	236.7
[M+NH4]+	518.32648	231.7
[M+K]+	539.25582	223.4
[M+H-H2O]+	483.28992	214.4
[M+HCOO]-	545.29086	237.7
[M+CH3COO]-	559.30651	246.4
[M+Na-2H]-	521.26733	219.5
[M]+	500.29211	224.8
[M]-	500.29321	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.29994

225.9

[M+Na]+

523.28188

227.6

[M-H]-

499.28538

236.7

[M+NH4]+

518.32648

231.7

[M+K]+

539.25582

223.4

[M+H-H2O]+

483.28992

214.4

[M+HCOO]-

545.29086

237.7

[M+CH3COO]-

559.30651

246.4

[M+Na-2H]-

521.26733

219.5

[M]+

500.29211

224.8

[M]-

500.29321

224.8

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

3-cyclohexene-1-carboxylic acid, 3,4-dimethyl-, (1-methylethylidene)di-4,1-phenylene ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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