PubChemLite - Schembl2206881 (C23H30FN5O4)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C)C(=O)C

InChI

InChI=1S/C23H30FN5O4/c1-14(2)12-29(15(3)30)18-13-27(4)9-10-28-21(18)26-19(20(31)23(28)33)22(32)25-11-16-5-7-17(24)8-6-16/h5-8,14,18,31H,9-13H2,1-4H3,(H,25,32)

InChIKey

FYSXWCRIGZGNBL-UHFFFAOYSA-N

Compound name

10-[acetyl(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

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]+	460.23546	207.8
[M+Na]+	482.21740	212.2
[M-H]-	458.22090	211.7
[M+NH4]+	477.26200	212.7
[M+K]+	498.19134	214.7
[M+H-H2O]+	442.22544	196.1
[M+HCOO]-	504.22638	220.4
[M+CH3COO]-	518.24203	242.1
[M+Na-2H]-	480.20285	205.1
[M]+	459.22763	205.8
[M]-	459.22873	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23546

207.8

[M+Na]+

482.21740

212.2

[M-H]-

458.22090

211.7

[M+NH4]+

477.26200

212.7

[M+K]+

498.19134

214.7

[M+H-H2O]+

442.22544

196.1

[M+HCOO]-

504.22638

220.4

[M+CH3COO]-

518.24203

242.1

[M+Na-2H]-

480.20285

205.1

[M]+

459.22763

205.8

[M]-

459.22873

205.8

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

Schembl2206881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe