PubChemLite - Sampatrilat (C26H40N4O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(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,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1

InChIKey

LPUDGHQMOAHMMF-JBACZVJFSA-N

Compound name

(2S)-2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic 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]+	585.25888	223.4
[M+Na]+	607.24082	218.3
[M+NH4]+	602.28542	235.4
[M+K]+	623.21476	220.6
[M-H]-	583.24432	218.4
[M+Na-2H]-	605.22627	221.7
[M]+	584.25105	220.2
[M]-	584.25215	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.25888

223.4

[M+Na]+

607.24082

218.3

[M+NH4]+

602.28542

235.4

[M+K]+

623.21476

220.6

[M-H]-

583.24432

218.4

[M+Na-2H]-

605.22627

221.7

[M]+

584.25105

220.2

[M]-

584.25215

220.2

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

Sampatrilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe