PubChemLite - 1380723-44-3 (C27H44N4OS)

Structural Information

Molecular Formula

SMILES

CCCC(=NC(CC=C)C1=CC(=C(C=C1)N)S)C=C(C(=O)N(CCC(C)CC)C(C)CC)N

InChI

InChI=1S/C27H44N4OS/c1-7-11-22(30-25(12-8-2)21-13-14-23(28)26(33)17-21)18-24(29)27(32)31(20(6)10-4)16-15-19(5)9-3/h8,13-14,17-20,25,33H,2,7,9-12,15-16,28-29H2,1,3-6H3

InChIKey

VTUWVOKLHOLPMD-UHFFFAOYSA-N

Compound name

2-amino-4-[1-(4-amino-3-sulfanylphenyl)but-3-enylimino]-N-butan-2-yl-N-(3-methylpentyl)hept-2-enamide

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]+	473.33086	226.8
[M+Na]+	495.31280	224.7
[M-H]-	471.31630	229.3
[M+NH4]+	490.35740	234.5
[M+K]+	511.28674	220.9
[M+H-H2O]+	455.32084	216.8
[M+HCOO]-	517.32178	239.1
[M+CH3COO]-	531.33743	257.3
[M+Na-2H]-	493.29825	214.8
[M]+	472.32303	228.6
[M]-	472.32413	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.33086

226.8

[M+Na]+

495.31280

224.7

[M-H]-

471.31630

229.3

[M+NH4]+

490.35740

234.5

[M+K]+

511.28674

220.9

[M+H-H2O]+

455.32084

216.8

[M+HCOO]-

517.32178

239.1

[M+CH3COO]-

531.33743

257.3

[M+Na-2H]-

493.29825

214.8

[M]+

472.32303

228.6

[M]-

472.32413

228.6

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

1380723-44-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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