PubChemLite - Schembl2207919 (C25H28FN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)N(C)CC4=CC=CC=C4

InChI

InChI=1S/C25H28FN5O3/c1-29-12-13-31-23(20(16-29)30(2)15-18-6-4-3-5-7-18)28-21(22(32)25(31)34)24(33)27-14-17-8-10-19(26)11-9-17/h3-11,20,32H,12-16H2,1-2H3,(H,27,33)

InChIKey

OPBCVXFJRWPKAU-UHFFFAOYSA-N

Compound name

10-[benzyl(methyl)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]+	466.22490	214.1
[M+Na]+	488.20684	219.1
[M-H]-	464.21034	220.6
[M+NH4]+	483.25144	218.2
[M+K]+	504.18078	219.1
[M+H-H2O]+	448.21488	200.8
[M+HCOO]-	510.21582	228.3
[M+CH3COO]-	524.23147	220.2
[M+Na-2H]-	486.19229	214.1
[M]+	465.21707	210.5
[M]-	465.21817	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.22490

214.1

[M+Na]+

488.20684

219.1

[M-H]-

464.21034

220.6

[M+NH4]+

483.25144

218.2

[M+K]+

504.18078

219.1

[M+H-H2O]+

448.21488

200.8

[M+HCOO]-

510.21582

228.3

[M+CH3COO]-

524.23147

220.2

[M+Na-2H]-

486.19229

214.1

[M]+

465.21707

210.5

[M]-

465.21817

210.5

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

Schembl2207919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe