PubChemLite - Schembl2206751 (C22H27FN6O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27FN6O7S/c1-26(2)21(33)22(34)27(3)15-12-28(37(4,35)36)9-10-29-18(15)25-16(17(30)20(29)32)19(31)24-11-13-5-7-14(23)8-6-13/h5-8,15,30H,9-12H2,1-4H3,(H,24,31)

InChIKey

PHGGWIFIBMLGAR-UHFFFAOYSA-N

Compound name

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methylsulfonyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide

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]+	539.17188	218.4
[M+Na]+	561.15382	221.1
[M-H]-	537.15732	223.3
[M+NH4]+	556.19842	220.3
[M+K]+	577.12776	227.1
[M+H-H2O]+	521.16186	207.3
[M+HCOO]-	583.16280	227.0
[M+CH3COO]-	597.17845	254.3
[M+Na-2H]-	559.13927	217.8
[M]+	538.16405	219.7
[M]-	538.16515	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.17188

218.4

[M+Na]+

561.15382

221.1

[M-H]-

537.15732

223.3

[M+NH4]+

556.19842

220.3

[M+K]+

577.12776

227.1

[M+H-H2O]+

521.16186

207.3

[M+HCOO]-

583.16280

227.0

[M+CH3COO]-

597.17845

254.3

[M+Na-2H]-

559.13927

217.8

[M]+

538.16405

219.7

[M]-

538.16515

219.7

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

Schembl2206751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe