PubChemLite - Schembl13917516 (C28H30N4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC(=CC=C4)C(=O)N5CCCC5)C

InChI

InChI=1S/C28H30N4O5/c1-28(2)27-30-22(23(33)26(36)32(27)14-15-37-28)24(34)29-17-20-8-3-4-11-21(20)18-9-7-10-19(16-18)25(35)31-12-5-6-13-31/h3-4,7-11,16,33H,5-6,12-15,17H2,1-2H3,(H,29,34)

InChIKey

SAMFCCGXRYIJPT-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]-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]+	503.22890	221.3
[M+Na]+	525.21084	225.7
[M-H]-	501.21434	230.0
[M+NH4]+	520.25544	225.1
[M+K]+	541.18478	221.3
[M+H-H2O]+	485.21888	208.9
[M+HCOO]-	547.21982	231.8
[M+CH3COO]-	561.23547	226.9
[M+Na-2H]-	523.19629	218.7
[M]+	502.22107	219.6
[M]-	502.22217	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22890

221.3

[M+Na]+

525.21084

225.7

[M-H]-

501.21434

230.0

[M+NH4]+

520.25544

225.1

[M+K]+

541.18478

221.3

[M+H-H2O]+

485.21888

208.9

[M+HCOO]-

547.21982

231.8

[M+CH3COO]-

561.23547

226.9

[M+Na-2H]-

523.19629

218.7

[M]+

502.22107

219.6

[M]-

502.22217

219.6

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

Schembl13917516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe