PubChemLite - Phenylalanyl-prolyl-arginine nitrile (C20H29N7O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)[C@@H](CCCN=C(N)N)C#N)C(=O)NC(=O)[C@@H](CC2=CC=CC=C2)N

InChI

InChI=1S/C20H29N7O2/c21-13-15(8-4-10-25-20(23)24)27-11-5-9-17(27)19(29)26-18(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-12,22H2,(H4,23,24,25)(H,26,28,29)/t15-,16+,17-/m0/s1

InChIKey

KIJDUGBFUBCRNM-BBWFWOEESA-N

Compound name

(2S)-N-[(2R)-2-amino-3-phenylpropanoyl]-1-[(1S)-1-cyano-4-(diaminomethylideneamino)butyl]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]+	400.24556	202.3
[M+Na]+	422.22750	202.5
[M-H]-	398.23100	204.3
[M+NH4]+	417.27210	209.4
[M+K]+	438.20144	200.2
[M+H-H2O]+	382.23554	185.1
[M+HCOO]-	444.23648	217.8
[M+CH3COO]-	458.25213	243.0
[M+Na-2H]-	420.21295	196.3
[M]+	399.23773	190.0
[M]-	399.23883	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.24556

202.3

[M+Na]+

422.22750

202.5

[M-H]-

398.23100

204.3

[M+NH4]+

417.27210

209.4

[M+K]+

438.20144

200.2

[M+H-H2O]+

382.23554

185.1

[M+HCOO]-

444.23648

217.8

[M+CH3COO]-

458.25213

243.0

[M+Na-2H]-

420.21295

196.3

[M]+

399.23773

190.0

[M]-

399.23883

190.0

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

Phenylalanyl-prolyl-arginine nitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe