PubChemLite - Schembl13917521 (C24H26N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N4O6S/c1-24(2)23-26-19(20(29)22(31)28(23)11-12-34-24)21(30)25-14-16-7-4-5-10-18(16)15-8-6-9-17(13-15)27-35(3,32)33/h4-10,13,27,29H,11-12,14H2,1-3H3,(H,25,30)

InChIKey

LZQUXYLJSVXAHU-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[[2-[3-(methanesulfonamido)phenyl]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]+	499.16460	216.0
[M+Na]+	521.14654	222.5
[M-H]-	497.15004	223.0
[M+NH4]+	516.19114	220.4
[M+K]+	537.12048	218.8
[M+H-H2O]+	481.15458	205.7
[M+HCOO]-	543.15552	226.1
[M+CH3COO]-	557.17117	241.9
[M+Na-2H]-	519.13199	220.9
[M]+	498.15677	219.7
[M]-	498.15787	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.16460

216.0

[M+Na]+

521.14654

222.5

[M-H]-

497.15004

223.0

[M+NH4]+

516.19114

220.4

[M+K]+

537.12048

218.8

[M+H-H2O]+

481.15458

205.7

[M+HCOO]-

543.15552

226.1

[M+CH3COO]-

557.17117

241.9

[M+Na-2H]-

519.13199

220.9

[M]+

498.15677

219.7

[M]-

498.15787

219.7

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

Schembl13917521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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