PubChemLite - Schembl7375543 (C26H34N4O5S)

Structural Information

Molecular Formula

SMILES

CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NC3=NCCCCC3)C(=O)O

InChI

InChI=1S/C26H34N4O5S/c1-2-3-16-36(34,35)30-23(26(32)33)17-19-11-13-21(14-12-19)29-25(31)20-8-7-9-22(18-20)28-24-10-5-4-6-15-27-24/h7-9,11-14,18,23,30H,2-6,10,15-17H2,1H3,(H,27,28)(H,29,31)(H,32,33)

InChIKey

QPLWLOWSRGOOEW-UHFFFAOYSA-N

Compound name

2-(butylsulfonylamino)-3-[4-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]phenyl]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]+	515.23228	222.8
[M+Na]+	537.21422	220.1
[M-H]-	513.21772	228.6
[M+NH4]+	532.25882	224.7
[M+K]+	553.18816	222.5
[M+H-H2O]+	497.22226	212.2
[M+HCOO]-	559.22320	233.4
[M+CH3COO]-	573.23885	243.4
[M+Na-2H]-	535.19967	221.7
[M]+	514.22445	218.6
[M]-	514.22555	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.23228

222.8

[M+Na]+

537.21422

220.1

[M-H]-

513.21772

228.6

[M+NH4]+

532.25882

224.7

[M+K]+

553.18816

222.5

[M+H-H2O]+

497.22226

212.2

[M+HCOO]-

559.22320

233.4

[M+CH3COO]-

573.23885

243.4

[M+Na-2H]-

535.19967

221.7

[M]+

514.22445

218.6

[M]-

514.22555

218.6

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

Schembl7375543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe