PubChemLite - 1-guanidino-4-(n-nitro-benzoylamino-l-leucyl-l-prolylamino)butane (C23H35N7O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1

InChIKey

FIZYZWLGMGGGBJ-OALUTQOASA-N

Compound name

(2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide

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]+	490.27724	213.5
[M+Na]+	512.25918	208.9
[M-H]-	488.26268	217.4
[M+NH4]+	507.30378	217.7
[M+K]+	528.23312	204.6
[M+H-H2O]+	472.26722	207.3
[M+HCOO]-	534.26816	233.0
[M+CH3COO]-	548.28381	246.8
[M+Na-2H]-	510.24463	209.6
[M]+	489.26941	206.9
[M]-	489.27051	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27724

213.5

[M+Na]+

512.25918

208.9

[M-H]-

488.26268

217.4

[M+NH4]+

507.30378

217.7

[M+K]+

528.23312

204.6

[M+H-H2O]+

472.26722

207.3

[M+HCOO]-

534.26816

233.0

[M+CH3COO]-

548.28381

246.8

[M+Na-2H]-

510.24463

209.6

[M]+

489.26941

206.9

[M]-

489.27051

206.9

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

1-guanidino-4-(n-nitro-benzoylamino-l-leucyl-l-prolylamino)butane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe