PubChemLite - Nsc647128 (C22H38N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C(CN(CC(C)C)CC(C)C)/C(=N/N=C(N)N)/C)C

InChI

InChI=1S/C22H38N6O/c1-14(2)11-28(12-15(3)4)13-19(18(7)26-27-22(23)24)21(29)25-20-9-8-16(5)10-17(20)6/h8-10,14-15,19H,11-13H2,1-7H3,(H,25,29)(H4,23,24,27)/b26-18+

InChIKey

HIEQIOSESZOSHU-NLRVBDNBSA-N

Compound name

(3E)-2-[[bis(2-methylpropyl)amino]methyl]-3-(diaminomethylidenehydrazinylidene)-N-(2,4-dimethylphenyl)butanamide

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]+	403.31798	210.2
[M+Na]+	425.29992	209.3
[M-H]-	401.30342	215.5
[M+NH4]+	420.34452	220.5
[M+K]+	441.27386	210.0
[M+H-H2O]+	385.30796	200.1
[M+HCOO]-	447.30890	233.2
[M+CH3COO]-	461.32455	253.1
[M+Na-2H]-	423.28537	202.8
[M]+	402.31015	209.2
[M]-	402.31125	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.31798

210.2

[M+Na]+

425.29992

209.3

[M-H]-

401.30342

215.5

[M+NH4]+

420.34452

220.5

[M+K]+

441.27386

210.0

[M+H-H2O]+

385.30796

200.1

[M+HCOO]-

447.30890

233.2

[M+CH3COO]-

461.32455

253.1

[M+Na-2H]-

423.28537

202.8

[M]+

402.31015

209.2

[M]-

402.31125

209.2

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

Nsc647128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe