PubChemLite - Schembl13917498 (C23H23N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23N3O5/c1-23(2)22-25-18(19(28)21(30)26(22)10-11-31-23)20(29)24-13-15-6-3-4-9-17(15)14-7-5-8-16(27)12-14/h3-9,12,27-28H,10-11,13H2,1-2H3,(H,24,29)

InChIKey

IPHCSEGIEXBCGC-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[[2-(3-hydroxyphenyl)phenyl]methyl]-9,9-dimethyl-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]+	422.17104	202.3
[M+Na]+	444.15298	209.9
[M-H]-	420.15648	208.8
[M+NH4]+	439.19758	209.3
[M+K]+	460.12692	205.7
[M+H-H2O]+	404.16102	191.1
[M+HCOO]-	466.16196	216.1
[M+CH3COO]-	480.17761	210.2
[M+Na-2H]-	442.13843	205.4
[M]+	421.16321	202.8
[M]-	421.16431	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17104

202.3

[M+Na]+

444.15298

209.9

[M-H]-

420.15648

208.8

[M+NH4]+

439.19758

209.3

[M+K]+

460.12692

205.7

[M+H-H2O]+

404.16102

191.1

[M+HCOO]-

466.16196

216.1

[M+CH3COO]-

480.17761

210.2

[M+Na-2H]-

442.13843

205.4

[M]+

421.16321

202.8

[M]-

421.16431

202.8

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

Schembl13917498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe