Ns00117454 (C18H24N4O8S)

Structural Information

Molecular Formula

SMILES

C1CNC2=C(C(=C(C=C21)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C18H24N4O8S/c19-9(18(29)30)1-2-12(24)22-10(17(28)21-6-13(25)26)7-31-16-14-8(3-4-20-14)5-11(23)15(16)27/h5,9-10,20,23,27H,1-4,6-7,19H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

InChIKey

JOVSHRUXLSHZEU-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[(5,6-dihydroxy-2,3-dihydro-1H-indol-7-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]+	457.138746	197.4
[M+Na]+	479.120688	195.8
[M-H]-	455.124194	192.0
[M+NH4]+	474.165293	202.1
[M+K]+	495.094628	194.1
[M+H-H2O]+	439.128730	190.7
[M+HCOO]-	501.129671	202.5
[M+CH3COO]-	515.145321	230.3
[M+Na-2H]-	477.106136	191.9
[M]+	456.13092142	195.2
[M]-	456.13201858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.138746

197.4

[M+Na]+

479.120688

195.8

[M-H]-

455.124194

192.0

[M+NH4]+

474.165293

202.1

[M+K]+

495.094628

194.1

[M+H-H2O]+

439.128730

190.7

[M+HCOO]-

501.129671

202.5

[M+CH3COO]-

515.145321

230.3

[M+Na-2H]-

477.106136

191.9

[M]+

456.13092142

195.2

[M]-

456.13201858

195.2

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

Ns00117454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe