PubChemLite - Schembl2209973 (C24H29FN6O6)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)N(C)C(=O)C(=O)N4CCOCC4

InChI

InChI=1S/C24H29FN6O6/c1-28-7-8-31-20(17(14-28)29(2)23(35)24(36)30-9-11-37-12-10-30)27-18(19(32)22(31)34)21(33)26-13-15-3-5-16(25)6-4-15/h3-6,17,32H,7-14H2,1-2H3,(H,26,33)

InChIKey

BURMUCNIWFJWAY-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-10-[methyl-(2-morpholin-4-yl-2-oxoacetyl)amino]-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]+	517.22054	220.8
[M+Na]+	539.20248	223.3
[M-H]-	515.20598	226.2
[M+NH4]+	534.24708	219.9
[M+K]+	555.17642	227.0
[M+H-H2O]+	499.21052	206.5
[M+HCOO]-	561.21146	228.3
[M+CH3COO]-	575.22711	248.3
[M+Na-2H]-	537.18793	218.0
[M]+	516.21271	215.6
[M]-	516.21381	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22054

220.8

[M+Na]+

539.20248

223.3

[M-H]-

515.20598

226.2

[M+NH4]+

534.24708

219.9

[M+K]+

555.17642

227.0

[M+H-H2O]+

499.21052

206.5

[M+HCOO]-

561.21146

228.3

[M+CH3COO]-

575.22711

248.3

[M+Na-2H]-

537.18793

218.0

[M]+

516.21271

215.6

[M]-

516.21381

215.6

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

Schembl2209973

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe