PubChemLite - Arg-pro-arg (C17H33N9O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C17H33N9O4/c18-10(4-1-7-23-16(19)20)14(28)26-9-3-6-12(26)13(27)25-11(15(29)30)5-2-8-24-17(21)22/h10-12H,1-9,18H2,(H,25,27)(H,29,30)(H4,19,20,23)(H4,21,22,24)/t10-,11-,12-/m0/s1

InChIKey

WKPXXXUSUHAXDE-SRVKXCTJSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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]+	428.27284	196.4
[M+Na]+	450.25478	192.2
[M-H]-	426.25828	196.7
[M+NH4]+	445.29938	202.6
[M+K]+	466.22872	194.6
[M+H-H2O]+	410.26282	185.6
[M+HCOO]-	472.26376	216.2
[M+CH3COO]-	486.27941	251.1
[M+Na-2H]-	448.24023	188.6
[M]+	427.26501	186.5
[M]-	427.26611	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.27284

196.4

[M+Na]+

450.25478

192.2

[M-H]-

426.25828

196.7

[M+NH4]+

445.29938

202.6

[M+K]+

466.22872

194.6

[M+H-H2O]+

410.26282

185.6

[M+HCOO]-

472.26376

216.2

[M+CH3COO]-

486.27941

251.1

[M+Na-2H]-

448.24023

188.6

[M]+

427.26501

186.5

[M]-

427.26611

186.5

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

Arg-pro-arg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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