PubChemLite - 70146-05-3 (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	216.4
[M+Na]+	503.24042	226.1
[M+NH4]+	498.28502	219.1
[M+K]+	519.21436	221.5
[M-H]-	479.24392	216.7
[M+Na-2H]-	501.22587	219.2
[M]+	480.25065	217.6
[M]-	480.25175	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25848

216.4

[M+Na]+

503.24042

226.1

[M+NH4]+

498.28502

219.1

[M+K]+

519.21436

221.5

[M-H]-

479.24392

216.7

[M+Na-2H]-

501.22587

219.2

[M]+

480.25065

217.6

[M]-

480.25175

217.6

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

70146-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe