PubChemLite - Einecs 274-337-9 (C31H40O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)OCC(C)OC(=O)C(=C)C)C)OCC(C)OC(=O)C(=C)C

InChI

InChI=1S/C31H40O6/c1-19(2)29(32)36-23(7)17-34-27-13-11-25(15-21(27)5)31(9,10)26-12-14-28(22(6)16-26)35-18-24(8)37-30(33)20(3)4/h11-16,23-24H,1,3,17-18H2,2,4-10H3

InChIKey

CUUNNZSQCNASCH-UHFFFAOYSA-N

Compound name

1-[2-methyl-4-[2-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 2-methylprop-2-enoate

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]+	509.28978	222.3
[M+Na]+	531.27172	224.4
[M-H]-	507.27522	227.7
[M+NH4]+	526.31632	228.5
[M+K]+	547.24566	222.9
[M+H-H2O]+	491.27976	213.8
[M+HCOO]-	553.28070	235.4
[M+CH3COO]-	567.29635	250.2
[M+Na-2H]-	529.25717	214.1
[M]+	508.28195	230.6
[M]-	508.28305	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.28978

222.3

[M+Na]+

531.27172

224.4

[M-H]-

507.27522

227.7

[M+NH4]+

526.31632

228.5

[M+K]+

547.24566

222.9

[M+H-H2O]+

491.27976

213.8

[M+HCOO]-

553.28070

235.4

[M+CH3COO]-

567.29635

250.2

[M+Na-2H]-

529.25717

214.1

[M]+

508.28195

230.6

[M]-

508.28305

230.6

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

Einecs 274-337-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe