PubChemLite - Schembl6778166 (C23H27N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(=NCC1)NC2=CC=CC(=C2)C(=O)NCC(=O)NC(CC(=O)O)C3=CN=CC=C3

InChI

InChI=1S/C23H27N5O4/c29-21(28-19(13-22(30)31)17-7-5-10-24-14-17)15-26-23(32)16-6-4-8-18(12-16)27-20-9-2-1-3-11-25-20/h4-8,10,12,14,19H,1-3,9,11,13,15H2,(H,25,27)(H,26,32)(H,28,29)(H,30,31)

InChIKey

OBRRJOSDHSVZBQ-UHFFFAOYSA-N

Compound name

3-pyridin-3-yl-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]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]+	438.21358	203.2
[M+Na]+	460.19552	201.6
[M-H]-	436.19902	208.7
[M+NH4]+	455.24012	206.5
[M+K]+	476.16946	204.4
[M+H-H2O]+	420.20356	191.3
[M+HCOO]-	482.20450	219.1
[M+CH3COO]-	496.22015	231.7
[M+Na-2H]-	458.18097	203.7
[M]+	437.20575	195.8
[M]-	437.20685	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.21358

203.2

[M+Na]+

460.19552

201.6

[M-H]-

436.19902

208.7

[M+NH4]+

455.24012

206.5

[M+K]+

476.16946

204.4

[M+H-H2O]+

420.20356

191.3

[M+HCOO]-

482.20450

219.1

[M+CH3COO]-

496.22015

231.7

[M+Na-2H]-

458.18097

203.7

[M]+

437.20575

195.8

[M]-

437.20685

195.8

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

Schembl6778166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe