PubChemLite - Schembl2206700 (C26H34FN5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CC1CCCCC1)C2CN(CCN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C26H34FN5O4/c1-17(33)32(15-19-6-4-3-5-7-19)21-16-30(2)12-13-31-24(21)29-22(23(34)26(31)36)25(35)28-14-18-8-10-20(27)11-9-18/h8-11,19,21,34H,3-7,12-16H2,1-2H3,(H,28,35)

InChIKey

PIKDHIYGRFBPCO-UHFFFAOYSA-N

Compound name

10-[acetyl(cyclohexylmethyl)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]+	500.26678	219.8
[M+Na]+	522.24872	221.4
[M-H]-	498.25222	225.1
[M+NH4]+	517.29332	222.2
[M+K]+	538.22266	222.5
[M+H-H2O]+	482.25676	206.5
[M+HCOO]-	544.25770	229.2
[M+CH3COO]-	558.27335	247.0
[M+Na-2H]-	520.23417	216.1
[M]+	499.25895	212.7
[M]-	499.26005	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.26678

219.8

[M+Na]+

522.24872

221.4

[M-H]-

498.25222

225.1

[M+NH4]+

517.29332

222.2

[M+K]+

538.22266

222.5

[M+H-H2O]+

482.25676

206.5

[M+HCOO]-

544.25770

229.2

[M+CH3COO]-

558.27335

247.0

[M+Na-2H]-

520.23417

216.1

[M]+

499.25895

212.7

[M]-

499.26005

212.7

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

Schembl2206700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe