PubChemLite - Bentiamine (C26H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\SC(=O)C3=CC=CC=C3)/C

InChI

InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-

InChIKey

AZJUFRDUYTYIHV-NKFKGCMQSA-N

Compound name

[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] 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]+	491.17476	212.6
[M+Na]+	513.15670	222.7
[M+NH4]+	508.20130	216.1
[M+K]+	529.13064	215.8
[M-H]-	489.16020	216.5
[M+Na-2H]-	511.14215	219.9
[M]+	490.16693	215.2
[M]-	490.16803	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.17476

212.6

[M+Na]+

513.15670

222.7

[M+NH4]+

508.20130

216.1

[M+K]+

529.13064

215.8

[M-H]-

489.16020

216.5

[M+Na-2H]-

511.14215

219.9

[M]+

490.16693

215.2

[M]-

490.16803

215.2

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

Bentiamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe