Glut-bsq conjugate (C16H21N3O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

InChIKey

PBSYQNUIZQXWAE-UWVGGRQHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dihydroxyphenyl)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]+	416.112226	191.1
[M+Na]+	438.094168	190.0
[M-H]-	414.097674	187.1
[M+NH4]+	433.138773	196.3
[M+K]+	454.068108	188.5
[M+H-H2O]+	398.102210	182.7
[M+HCOO]-	460.103151	200.2
[M+CH3COO]-	474.118801	223.8
[M+Na-2H]-	436.079616	185.1
[M]+	415.10440142	190.0
[M]-	415.10549858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.112226

191.1

[M+Na]+

438.094168

190.0

[M-H]-

414.097674

187.1

[M+NH4]+

433.138773

196.3

[M+K]+

454.068108

188.5

[M+H-H2O]+

398.102210

182.7

[M+HCOO]-

460.103151

200.2

[M+CH3COO]-

474.118801

223.8

[M+Na-2H]-

436.079616

185.1

[M]+

415.10440142

190.0

[M]-

415.10549858

190.0

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

Glut-bsq conjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe