Schembl49065 (C26H40N4O9S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)CC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)23(34)28-18(15-22(32)33)16-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,34)(H,29,37)(H,32,33)(H,35,36)/t18-,20-,21-/m0/s1

InChIKey

DGTDHMSPXWLPNJ-JBACZVJFSA-N

Compound name

(3R)-3-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-4-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]butanoic 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]+	585.258876	228.9
[M+Na]+	607.240818	222.1
[M-H]-	583.244324	227.4
[M+NH4]+	602.285423	220.2
[M+K]+	623.214758	222.7
[M+H-H2O]+	567.248860	222.2
[M+HCOO]-	629.249801	234.8
[M+CH3COO]-	643.265451	257.1
[M+Na-2H]-	605.226266	224.5
[M]+	584.25105142	227.5
[M]-	584.25214858	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.258876

228.9

[M+Na]+

607.240818

222.1

[M-H]-

583.244324

227.4

[M+NH4]+

602.285423

220.2

[M+K]+

623.214758

222.7

[M+H-H2O]+

567.248860

222.2

[M+HCOO]-

629.249801

234.8

[M+CH3COO]-

643.265451

257.1

[M+Na-2H]-

605.226266

224.5

[M]+

584.25105142

227.5

[M]-

584.25214858

227.5

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

Schembl49065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe