PubChemLite - Einecs 274-336-3 (C29H36O6)

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)OCC(C)OC(=O)C=C

InChI

InChI=1S/C29H36O6/c1-9-27(30)34-21(5)17-32-25-13-11-23(15-19(25)3)29(7,8)24-12-14-26(20(4)16-24)33-18-22(6)35-28(31)10-2/h9-16,21-22H,1-2,17-18H2,3-8H3

InChIKey

HQKHHXPFUXAMQX-UHFFFAOYSA-N

Compound name

1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl prop-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]+	481.25848	216.9
[M+Na]+	503.24042	220.3
[M-H]-	479.24392	222.6
[M+NH4]+	498.28502	224.4
[M+K]+	519.21436	217.9
[M+H-H2O]+	463.24846	208.0
[M+HCOO]-	525.24940	232.5
[M+CH3COO]-	539.26505	242.8
[M+Na-2H]-	501.22587	211.5
[M]+	480.25065	225.6
[M]-	480.25175	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25848

216.9

[M+Na]+

503.24042

220.3

[M-H]-

479.24392

222.6

[M+NH4]+

498.28502

224.4

[M+K]+

519.21436

217.9

[M+H-H2O]+

463.24846

208.0

[M+HCOO]-

525.24940

232.5

[M+CH3COO]-

539.26505

242.8

[M+Na-2H]-

501.22587

211.5

[M]+

480.25065

225.6

[M]-

480.25175

225.6

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

Einecs 274-336-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe