PubChemLite - Schembl6636476 (C24H29N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)COC

InChI

InChI=1S/C24H29N5O5/c1-15-17(26-19(30)14-33-5)9-10-18-20(15)21(31)34-23(27-18)28-24(2,3)22(32)29(4)13-11-16-8-6-7-12-25-16/h6-10,12H,11,13-14H2,1-5H3,(H,26,30)(H,27,28)

InChIKey

JYTRALUPFDWVNC-UHFFFAOYSA-N

Compound name

2-[[6-[(2-methoxyacetyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-N,2-dimethyl-N-(2-pyridin-2-ylethyl)propanamide

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]+	468.22414	215.3
[M+Na]+	490.20608	219.7
[M-H]-	466.20958	222.1
[M+NH4]+	485.25068	219.7
[M+K]+	506.18002	218.7
[M+H-H2O]+	450.21412	203.8
[M+HCOO]-	512.21506	233.6
[M+CH3COO]-	526.23071	247.9
[M+Na-2H]-	488.19153	219.4
[M]+	467.21631	221.7
[M]-	467.21741	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.22414

215.3

[M+Na]+

490.20608

219.7

[M-H]-

466.20958

222.1

[M+NH4]+

485.25068

219.7

[M+K]+

506.18002

218.7

[M+H-H2O]+

450.21412

203.8

[M+HCOO]-

512.21506

233.6

[M+CH3COO]-

526.23071

247.9

[M+Na-2H]-

488.19153

219.4

[M]+

467.21631

221.7

[M]-

467.21741

221.7

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

Schembl6636476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe