PubChemLite - Val-leu-arg-p-nitroanilide (C23H38N8O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N

InChI

InChI=1S/C23H38N8O5/c1-13(2)12-18(30-22(34)19(24)14(3)4)21(33)29-17(6-5-11-27-23(25)26)20(32)28-15-7-9-16(10-8-15)31(35)36/h7-10,13-14,17-19H,5-6,11-12,24H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)(H4,25,26,27)/t17-,18-,19+/m0/s1

InChIKey

ZNKZJCICBFSACN-GBESFXJTSA-N

Compound name

(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-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]+	507.30378	235.6
[M+Na]+	529.28572	238.5
[M+NH4]+	524.33032	219.7
[M+K]+	545.25966	244.0
[M-H]-	505.28922	229.8
[M+Na-2H]-	527.27117	225.5
[M]+	506.29595	235.7
[M]-	506.29705	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.30378

235.6

[M+Na]+

529.28572

238.5

[M+NH4]+

524.33032

219.7

[M+K]+

545.25966

244.0

[M-H]-

505.28922

229.8

[M+Na-2H]-

527.27117

225.5

[M]+

506.29595

235.7

[M]-

506.29705

235.7

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

Val-leu-arg-p-nitroanilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe