PubChemLite - Chembl430526 (C27H33N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CCN([C@H](C1)C(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)C(=N)N)NS(=O)(=O)C3=CC4=C(CCN(C4)C)C=C3

InChI

InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24+/m0/s1

InChIKey

ZDHBBBQAVLNJBL-BJKOFHAPSA-N

Compound name

(2R)-1-[(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic 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]+	540.22748	221.3
[M+Na]+	562.20942	220.9
[M-H]-	538.21292	225.1
[M+NH4]+	557.25402	221.9
[M+K]+	578.18336	216.5
[M+H-H2O]+	522.21746	211.5
[M+HCOO]-	584.21840	225.9
[M+CH3COO]-	598.23405	255.0
[M+Na-2H]-	560.19487	219.8
[M]+	539.21965	216.8
[M]-	539.22075	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.22748

221.3

[M+Na]+

562.20942

220.9

[M-H]-

538.21292

225.1

[M+NH4]+

557.25402

221.9

[M+K]+

578.18336

216.5

[M+H-H2O]+

522.21746

211.5

[M+HCOO]-

584.21840

225.9

[M+CH3COO]-

598.23405

255.0

[M+Na-2H]-

560.19487

219.8

[M]+

539.21965

216.8

[M]-

539.22075

216.8

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

Chembl430526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe