PubChemLite - Dtxsid201010230 (C35H36O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OCCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OCCCCOC(=O)C=C

InChI

InChI=1S/C35H36O10/c1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3

InChIKey

NLGINBDFXRCWQW-UHFFFAOYSA-N

Compound name

[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

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]+	617.23811	248.1
[M+Na]+	639.22005	248.4
[M-H]-	615.22355	255.5
[M+NH4]+	634.26465	248.1
[M+K]+	655.19399	246.6
[M+H-H2O]+	599.22809	235.0
[M+HCOO]-	661.22903	264.9
[M+CH3COO]-	675.24468	261.3
[M+Na-2H]-	637.20550	241.5
[M]+	616.23028	259.7
[M]-	616.23138	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.23811

248.1

[M+Na]+

639.22005

248.4

[M-H]-

615.22355

255.5

[M+NH4]+

634.26465

248.1

[M+K]+

655.19399

246.6

[M+H-H2O]+

599.22809

235.0

[M+HCOO]-

661.22903

264.9

[M+CH3COO]-

675.24468

261.3

[M+Na-2H]-

637.20550

241.5

[M]+

616.23028

259.7

[M]-

616.23138

259.7

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

Dtxsid201010230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe