PubChemLite - Nsc641042 (C35H48Br2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC

InChI

InChI=1S/C35H48Br2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(25-21-28(34(38)42-4)32(40-2)30(36)23-25)26-22-29(35(39)43-5)33(41-3)31(37)24-26/h20-24H,6-19H2,1-5H3

InChIKey

CSUAFRNYIATCPR-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)heptadec-1-enyl]-2-methoxybenzoate

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]+	723.18904	244.1
[M+Na]+	745.17098	247.4
[M-H]-	721.17448	250.2
[M+NH4]+	740.21558	249.1
[M+K]+	761.14492	231.3
[M+H-H2O]+	705.17902	246.9
[M+HCOO]-	767.17996	252.6
[M+CH3COO]-	781.19561	266.7
[M+Na-2H]-	743.15643	236.5
[M]+	722.18121	286.3
[M]-	722.18231	286.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.18904

244.1

[M+Na]+

745.17098

247.4

[M-H]-

721.17448

250.2

[M+NH4]+

740.21558

249.1

[M+K]+

761.14492

231.3

[M+H-H2O]+

705.17902

246.9

[M+HCOO]-

767.17996

252.6

[M+CH3COO]-

781.19561

266.7

[M+Na-2H]-

743.15643

236.5

[M]+

722.18121

286.3

[M]-

722.18231

286.3

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

Nsc641042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe