PubChemLite - 2-propenoic acid, 2-methyl-, 2-[4-[1-methyl-1-[4-[2-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethyl ester (C29H36O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCOCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)C(=C)C

InChI

InChI=1S/C29H36O7/c1-21(2)27(30)35-18-16-32-15-17-33-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)34-19-20-36-28(31)22(3)4/h7-14H,1,3,15-20H2,2,4-6H3

InChIKey

NGFFKUHICVFZTR-UHFFFAOYSA-N

Compound name

2-[2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 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]+	497.25338	222.1
[M+Na]+	519.23532	223.4
[M-H]-	495.23882	226.9
[M+NH4]+	514.27992	228.1
[M+K]+	535.20926	221.5
[M+H-H2O]+	479.24336	212.3
[M+HCOO]-	541.24430	237.8
[M+CH3COO]-	555.25995	242.1
[M+Na-2H]-	517.22077	218.0
[M]+	496.24555	231.2
[M]-	496.24665	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.25338

222.1

[M+Na]+

519.23532

223.4

[M-H]-

495.23882

226.9

[M+NH4]+

514.27992

228.1

[M+K]+

535.20926

221.5

[M+H-H2O]+

479.24336

212.3

[M+HCOO]-

541.24430

237.8

[M+CH3COO]-

555.25995

242.1

[M+Na-2H]-

517.22077

218.0

[M]+

496.24555

231.2

[M]-

496.24665

231.2

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

2-propenoic acid, 2-methyl-, 2-[4-[1-methyl-1-[4-[2-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe