PubChemLite - Prolyl-phenylalanyl-arginine-4-nitroanilide (C26H34N8O5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C26H34N8O5/c27-26(28)30-15-5-9-21(31-18-10-12-19(13-11-18)34(38)39)24(36)33-25(37)22(16-17-6-2-1-3-7-17)32-23(35)20-8-4-14-29-20/h1-3,6-7,10-13,20-22,29,31H,4-5,8-9,14-16H2,(H,32,35)(H4,27,28,30)(H,33,36,37)/t20-,21+,22+/m1/s1

InChIKey

FMZSPKHRNVLPID-FSSWDIPSSA-N

Compound name

(2R)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]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]+	539.27248	213.8
[M+Na]+	561.25442	206.2
[M-H]-	537.25792	219.1
[M+NH4]+	556.29902	214.0
[M+K]+	577.22836	201.3
[M+H-H2O]+	521.26246	206.4
[M+HCOO]-	583.26340	233.2
[M+CH3COO]-	597.27905	253.6
[M+Na-2H]-	559.23987	213.4
[M]+	538.26465	203.3
[M]-	538.26575	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.27248

213.8

[M+Na]+

561.25442

206.2

[M-H]-

537.25792

219.1

[M+NH4]+

556.29902

214.0

[M+K]+

577.22836

201.3

[M+H-H2O]+

521.26246

206.4

[M+HCOO]-

583.26340

233.2

[M+CH3COO]-

597.27905

253.6

[M+Na-2H]-

559.23987

213.4

[M]+

538.26465

203.3

[M]-

538.26575

203.3

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

Prolyl-phenylalanyl-arginine-4-nitroanilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe