Dha+gsh+o (C18H29ClN8O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H29ClN8O7S/c1-8(2)22-17-24-16(19)25-18(26-17)27(34)9(3)35-7-11(14(31)21-6-13(29)30)23-12(28)5-4-10(20)15(32)33/h8-11,34H,4-7,20H2,1-3H3,(H,21,31)(H,23,28)(H,29,30)(H,32,33)(H,22,24,25,26)

InChIKey

PHHOOXOELQKEGG-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[1-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-hydroxyamino]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]+	537.164136	210.7
[M+Na]+	559.146078	208.2
[M-H]-	535.149584	207.3
[M+NH4]+	554.190683	209.6
[M+K]+	575.120018	208.6
[M+H-H2O]+	519.154120	202.7
[M+HCOO]-	581.155061	214.4
[M+CH3COO]-	595.170711	256.2
[M+Na-2H]-	557.131526	205.7
[M]+	536.15631142	213.5
[M]-	536.15740858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.164136

210.7

[M+Na]+

559.146078

208.2

[M-H]-

535.149584

207.3

[M+NH4]+

554.190683

209.6

[M+K]+

575.120018

208.6

[M+H-H2O]+

519.154120

202.7

[M+HCOO]-

581.155061

214.4

[M+CH3COO]-

595.170711

256.2

[M+Na-2H]-

557.131526

205.7

[M]+

536.15631142

213.5

[M]-

536.15740858

213.5

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

Dha+gsh+o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe