Atz-hcl+gsh (C18H30N8O6S)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC(=N1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C

InChI

InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)

InChIKey

WDLCRTLULMGVMR-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-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]+	487.208176	207.4
[M+Na]+	509.190118	205.1
[M-H]-	485.193624	203.1
[M+NH4]+	504.234723	207.2
[M+K]+	525.164058	204.2
[M+H-H2O]+	469.198160	197.2
[M+HCOO]-	531.199101	216.4
[M+CH3COO]-	545.214751	248.8
[M+Na-2H]-	507.175566	203.4
[M]+	486.20035142	207.4
[M]-	486.20144858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.208176

207.4

[M+Na]+

509.190118

205.1

[M-H]-

485.193624

203.1

[M+NH4]+

504.234723

207.2

[M+K]+

525.164058

204.2

[M+H-H2O]+

469.198160

197.2

[M+HCOO]-

531.199101

216.4

[M+CH3COO]-

545.214751

248.8

[M+Na-2H]-

507.175566

203.4

[M]+

486.20035142

207.4

[M]-

486.20144858

207.4

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

Atz-hcl+gsh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe