PubChemLite - Schembl13917547 (C29H33N5O5)

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)N5CCN(CC5)C)C

InChI

InChI=1S/C29H33N5O5/c1-29(2)28-31-23(24(35)27(38)34(28)16-17-39-29)25(36)30-18-21-6-4-5-7-22(21)19-8-10-20(11-9-19)26(37)33-14-12-32(3)13-15-33/h4-11,35H,12-18H2,1-3H3,(H,30,36)

InChIKey

AOOHIWXYRRFSNN-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[[2-[4-(4-methylpiperazine-1-carbonyl)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]+	532.25545	232.5
[M+Na]+	554.23739	236.5
[M-H]-	530.24089	239.0
[M+NH4]+	549.28199	231.8
[M+K]+	570.21133	231.8
[M+H-H2O]+	514.24543	217.6
[M+HCOO]-	576.24637	238.7
[M+CH3COO]-	590.26202	236.1
[M+Na-2H]-	552.22284	230.6
[M]+	531.24762	229.5
[M]-	531.24872	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.25545

232.5

[M+Na]+

554.23739

236.5

[M-H]-

530.24089

239.0

[M+NH4]+

549.28199

231.8

[M+K]+

570.21133

231.8

[M+H-H2O]+

514.24543

217.6

[M+HCOO]-

576.24637

238.7

[M+CH3COO]-

590.26202

236.1

[M+Na-2H]-

552.22284

230.6

[M]+

531.24762

229.5

[M]-

531.24872

229.5

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

Schembl13917547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe