PubChemLite - Schembl13917518 (C25H26N4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)C(=O)NC)C

InChI

InChI=1S/C25H26N4O5/c1-25(2)24-28-19(20(30)23(33)29(24)12-13-34-25)22(32)27-14-17-6-4-5-7-18(17)15-8-10-16(11-9-15)21(31)26-3/h4-11,30H,12-14H2,1-3H3,(H,26,31)(H,27,32)

InChIKey

WUQLXLXHWACTCO-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[[2-[4-(methylcarbamoyl)phenyl]phenyl]methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-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]+	463.19758	212.9
[M+Na]+	485.17952	219.0
[M-H]-	461.18302	220.3
[M+NH4]+	480.22412	218.3
[M+K]+	501.15346	215.5
[M+H-H2O]+	445.18756	201.1
[M+HCOO]-	507.18850	227.6
[M+CH3COO]-	521.20415	239.4
[M+Na-2H]-	483.16497	215.1
[M]+	462.18975	213.8
[M]-	462.19085	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.19758

212.9

[M+Na]+

485.17952

219.0

[M-H]-

461.18302

220.3

[M+NH4]+

480.22412

218.3

[M+K]+

501.15346

215.5

[M+H-H2O]+

445.18756

201.1

[M+HCOO]-

507.18850

227.6

[M+CH3COO]-

521.20415

239.4

[M+Na-2H]-

483.16497

215.1

[M]+

462.18975

213.8

[M]-

462.19085

213.8

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

Schembl13917518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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