PubChemLite - Schembl13917526 (C26H30N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N4O4/c1-26(2)25-28-21(22(31)24(33)30(25)13-14-34-26)23(32)27-15-19-7-5-6-8-20(19)18-11-9-17(10-12-18)16-29(3)4/h5-12,31H,13-16H2,1-4H3,(H,27,32)

InChIKey

HZGJIAMMEDKRSY-UHFFFAOYSA-N

Compound name

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-hydroxy-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]+	463.23398	215.5
[M+Na]+	485.21592	221.5
[M-H]-	461.21942	223.9
[M+NH4]+	480.26052	221.7
[M+K]+	501.18986	218.2
[M+H-H2O]+	445.22396	203.2
[M+HCOO]-	507.22490	231.0
[M+CH3COO]-	521.24055	243.1
[M+Na-2H]-	483.20137	217.2
[M]+	462.22615	217.7
[M]-	462.22725	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23398

215.5

[M+Na]+

485.21592

221.5

[M-H]-

461.21942

223.9

[M+NH4]+

480.26052

221.7

[M+K]+

501.18986

218.2

[M+H-H2O]+

445.22396

203.2

[M+HCOO]-

507.22490

231.0

[M+CH3COO]-

521.24055

243.1

[M+Na-2H]-

483.20137

217.2

[M]+

462.22615

217.7

[M]-

462.22725

217.7

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

Schembl13917526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe