PubChemLite - Dha+gsh (C18H29ClN8O6S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC(=NC(=N1)Cl)NC(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C18H29ClN8O6S/c1-8(2)22-17-25-16(19)26-18(27-17)23-9(3)34-7-11(14(31)21-6-13(29)30)24-12(28)5-4-10(20)15(32)33/h8-11H,4-7,20H2,1-3H3,(H,21,31)(H,24,28)(H,29,30)(H,32,33)(H2,22,23,25,26,27)

InChIKey

VFSOFGSEIKQYGX-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[1-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]-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]+	521.16918	209.9
[M+Na]+	543.15112	208.0
[M-H]-	519.15462	206.3
[M+NH4]+	538.19572	209.6
[M+K]+	559.12506	206.7
[M+H-H2O]+	503.15916	201.6
[M+HCOO]-	565.16010	214.2
[M+CH3COO]-	579.17575	252.9
[M+Na-2H]-	541.13657	205.2
[M]+	520.16135	211.8
[M]-	520.16245	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16918

209.9

[M+Na]+

543.15112

208.0

[M-H]-

519.15462

206.3

[M+NH4]+

538.19572

209.6

[M+K]+

559.12506

206.7

[M+H-H2O]+

503.15916

201.6

[M+HCOO]-

565.16010

214.2

[M+CH3COO]-

579.17575

252.9

[M+Na-2H]-

541.13657

205.2

[M]+

520.16135

211.8

[M]-

520.16245

211.8

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

Dha+gsh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe