PubChemLite - Schembl6640957 (C26H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C)CCC(=O)N(C)CCC3=CN=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C26H33N5O5/c1-17-19(29-25(34)36-26(2,3)4)9-10-20-22(17)23(33)35-24(28-20)31(6)15-12-21(32)30(5)14-11-18-8-7-13-27-16-18/h7-10,13,16H,11-12,14-15H2,1-6H3,(H,29,34)

InChIKey

ISGCUDNQDPPWSH-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[methyl-[3-[methyl(2-pyridin-3-ylethyl)amino]-3-oxopropyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

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]+	496.25545	224.5
[M+Na]+	518.23739	228.3
[M-H]-	494.24089	232.4
[M+NH4]+	513.28199	228.5
[M+K]+	534.21133	228.3
[M+H-H2O]+	478.24543	212.6
[M+HCOO]-	540.24637	242.6
[M+CH3COO]-	554.26202	255.3
[M+Na-2H]-	516.22284	226.9
[M]+	495.24762	232.6
[M]-	495.24872	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25545

224.5

[M+Na]+

518.23739

228.3

[M-H]-

494.24089

232.4

[M+NH4]+

513.28199

228.5

[M+K]+

534.21133

228.3

[M+H-H2O]+

478.24543

212.6

[M+HCOO]-

540.24637

242.6

[M+CH3COO]-

554.26202

255.3

[M+Na-2H]-

516.22284

226.9

[M]+

495.24762

232.6

[M]-

495.24872

232.6

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

Schembl6640957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe