PubChemLite - (2s)-n-[(2s)-2-acetamido-4-methylpentanoyl]-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanamide (C20H38N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)NC(=O)[C@H](CC(C)C)NC(=O)C)NC(CCCN=C(N)N)C=O

InChI

InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)18(29)26-19(30)17(10-13(3)4)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17,25H,6-10H2,1-5H3,(H,24,28)(H4,21,22,23)(H,26,29,30)/t15?,16-,17-/m0/s1

InChIKey

JEQVYCMCKPVWJE-BSOSBYQFSA-N

Compound name

(2S)-N-[(2S)-2-acetamido-4-methylpentanoyl]-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanamide

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]+	427.30272	210.5
[M+Na]+	449.28466	229.8
[M-H]-	425.28816	225.0
[M+NH4]+	444.32926	219.0
[M+K]+	465.25860	221.0
[M+H-H2O]+	409.29270	211.1
[M+HCOO]-	471.29364	197.2
[M+CH3COO]-	485.30929	250.7
[M+Na-2H]-	447.27011	206.1
[M]+	426.29489	196.9
[M]-	426.29599	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.30272

210.5

[M+Na]+

449.28466

229.8

[M-H]-

425.28816

225.0

[M+NH4]+

444.32926

219.0

[M+K]+

465.25860

221.0

[M+H-H2O]+

409.29270

211.1

[M+HCOO]-

471.29364

197.2

[M+CH3COO]-

485.30929

250.7

[M+Na-2H]-

447.27011

206.1

[M]+

426.29489

196.9

[M]-

426.29599

196.9

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

(2s)-n-[(2s)-2-acetamido-4-methylpentanoyl]-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe