PubChemLite - Sograzepide (C28H30N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)NC)C4=CC=CC=N4

InChI

InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1

InChIKey

YDZYKNJZCVIKPP-VWLOTQADSA-N

Compound name

1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

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]+	499.24523	227.3
[M+Na]+	521.22717	230.9
[M-H]-	497.23067	235.1
[M+NH4]+	516.27177	229.8
[M+K]+	537.20111	231.5
[M+H-H2O]+	481.23521	214.7
[M+HCOO]-	543.23615	242.5
[M+CH3COO]-	557.25180	248.9
[M+Na-2H]-	519.21262	229.9
[M]+	498.23740	224.6
[M]-	498.23850	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24523

227.3

[M+Na]+

521.22717

230.9

[M-H]-

497.23067

235.1

[M+NH4]+

516.27177

229.8

[M+K]+

537.20111

231.5

[M+H-H2O]+

481.23521

214.7

[M+HCOO]-

543.23615

242.5

[M+CH3COO]-

557.25180

248.9

[M+Na-2H]-

519.21262

229.9

[M]+

498.23740

224.6

[M]-

498.23850

224.6

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

Sograzepide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe