PubChemLite - 2-ha+gsh (C18H32N8O7S)

Structural Information

Molecular Formula

SMILES

CCN=C1NC(=NC(C)C)NC(N1)(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C18H32N8O7S/c1-4-20-16-24-17(22-9(2)3)26-18(33,25-16)34-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11,33H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H3,20,22,24,25,26)

InChIKey

AGCYRUHDKKQJOQ-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[(4-ethylimino-2-hydroxy-6-propan-2-ylimino-1,3,5-triazinan-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	505.21874	205.3
[M+Na]+	527.20068	200.8
[M-H]-	503.20418	197.1
[M+NH4]+	522.24528	204.8
[M+K]+	543.17462	199.9
[M+H-H2O]+	487.20872	198.1
[M+HCOO]-	549.20966	207.9
[M+CH3COO]-	563.22531	246.4
[M+Na-2H]-	525.18613	232.1
[M]+	504.21091	231.1
[M]-	504.21201	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21874

205.3

[M+Na]+

527.20068

200.8

[M-H]-

503.20418

197.1

[M+NH4]+

522.24528

204.8

[M+K]+

543.17462

199.9

[M+H-H2O]+

487.20872

198.1

[M+HCOO]-

549.20966

207.9

[M+CH3COO]-

563.22531

246.4

[M+Na-2H]-

525.18613

232.1

[M]+

504.21091

231.1

[M]-

504.21201

231.1

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

2-ha+gsh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe