PubChemLite - Sb-208651 (C28H29N5O4)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=C(C=C1)C(=N)N)C(=O)C2=CC3=C(CN(C(=O)C(N3)CC(=O)O)CCC4=CC=CC=C4)C=C2

InChI

InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)

InChIKey

WCZAIWWFRSMLCO-UHFFFAOYSA-N

Compound name

2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic 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]+	500.22923	222.3
[M+Na]+	522.21117	223.5
[M-H]-	498.21467	229.1
[M+NH4]+	517.25577	224.6
[M+K]+	538.18511	225.0
[M+H-H2O]+	482.21921	211.2
[M+HCOO]-	544.22015	235.7
[M+CH3COO]-	558.23580	248.9
[M+Na-2H]-	520.19662	220.0
[M]+	499.22140	215.8
[M]-	499.22250	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22923

222.3

[M+Na]+

522.21117

223.5

[M-H]-

498.21467

229.1

[M+NH4]+

517.25577

224.6

[M+K]+

538.18511

225.0

[M+H-H2O]+

482.21921

211.2

[M+HCOO]-

544.22015

235.7

[M+CH3COO]-

558.23580

248.9

[M+Na-2H]-

520.19662

220.0

[M]+

499.22140

215.8

[M]-

499.22250

215.8

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

Sb-208651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe