PubChemLite - Schembl2204197 (C24H29FN6O5)

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)N4CCCC4

InChI

InChI=1S/C24H29FN6O5/c1-28-11-12-31-20(17(14-28)29(2)23(35)24(36)30-9-3-4-10-30)27-18(19(32)22(31)34)21(33)26-13-15-5-7-16(25)8-6-15/h5-8,17,32H,3-4,9-14H2,1-2H3,(H,26,33)

InChIKey

WFYNYHSLECOVFZ-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-10-[methyl-(2-oxo-2-pyrrolidin-1-ylacetyl)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]+	501.22563	216.0
[M+Na]+	523.20757	219.1
[M-H]-	499.21107	221.9
[M+NH4]+	518.25217	219.0
[M+K]+	539.18151	220.9
[M+H-H2O]+	483.21561	203.0
[M+HCOO]-	545.21655	226.6
[M+CH3COO]-	559.23220	244.7
[M+Na-2H]-	521.19302	211.2
[M]+	500.21780	211.1
[M]-	500.21890	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22563

216.0

[M+Na]+

523.20757

219.1

[M-H]-

499.21107

221.9

[M+NH4]+

518.25217

219.0

[M+K]+

539.18151

220.9

[M+H-H2O]+

483.21561

203.0

[M+HCOO]-

545.21655

226.6

[M+CH3COO]-

559.23220

244.7

[M+Na-2H]-

521.19302

211.2

[M]+

500.21780

211.1

[M]-

500.21890

211.1

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

Schembl2204197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe