PubChemLite - Histargin (C14H25N7O4)

Structural Information

Molecular Formula

SMILES

C1=C(NC=N1)C[C@@H](C(=O)O)NCCN[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C14H25N7O4/c15-14(16)20-3-1-2-10(12(22)23)18-4-5-19-11(13(24)25)6-9-7-17-8-21-9/h7-8,10-11,18-19H,1-6H2,(H,17,21)(H,22,23)(H,24,25)(H4,15,16,20)/t10-,11-/m0/s1

InChIKey

LLPMPMKLOHAIMY-QWRGUYRKSA-N

Compound name

(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]ethylamino]-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]+	356.20408	178.5
[M+Na]+	378.18602	177.2
[M-H]-	354.18952	175.4
[M+NH4]+	373.23062	185.8
[M+K]+	394.15996	176.4
[M+H-H2O]+	338.19406	168.3
[M+HCOO]-	400.19500	197.0
[M+CH3COO]-	414.21065	222.5
[M+Na-2H]-	376.17147	176.5
[M]+	355.19625	172.7
[M]-	355.19735	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.20408

178.5

[M+Na]+

378.18602

177.2

[M-H]-

354.18952

175.4

[M+NH4]+

373.23062

185.8

[M+K]+

394.15996

176.4

[M+H-H2O]+

338.19406

168.3

[M+HCOO]-

400.19500

197.0

[M+CH3COO]-

414.21065

222.5

[M+Na-2H]-

376.17147

176.5

[M]+

355.19625

172.7

[M]-

355.19735

172.7

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

Histargin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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