PubChemLite - 24447-72-1 (C29H36O6)

Structural Information

Molecular Formula

SMILES

CC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(C)OC(=O)C(=C)C)OC(=O)C(=C)C

InChI

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

InChIKey

PPQQLTZAHODMPQ-UHFFFAOYSA-N

Compound name

1-[4-[2-[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]+	481.25848	216.4
[M+Na]+	503.24042	217.6
[M-H]-	479.24392	221.4
[M+NH4]+	498.28502	223.1
[M+K]+	519.21436	216.2
[M+H-H2O]+	463.24846	207.6
[M+HCOO]-	525.24940	230.1
[M+CH3COO]-	539.26505	241.9
[M+Na-2H]-	501.22587	210.2
[M]+	480.25065	223.1
[M]-	480.25175	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25848

216.4

[M+Na]+

503.24042

217.6

[M-H]-

479.24392

221.4

[M+NH4]+

498.28502

223.1

[M+K]+

519.21436

216.2

[M+H-H2O]+

463.24846

207.6

[M+HCOO]-

525.24940

230.1

[M+CH3COO]-

539.26505

241.9

[M+Na-2H]-

501.22587

210.2

[M]+

480.25065

223.1

[M]-

480.25175

223.1

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

24447-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe