Schembl6636636 (C25H31N5O4)

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)C(C)C

InChI

InChI=1S/C25H31N5O4/c1-15(2)21(31)27-18-10-11-19-20(16(18)3)22(32)34-24(28-19)29-25(4,5)23(33)30(6)14-12-17-9-7-8-13-26-17/h7-11,13,15H,12,14H2,1-6H3,(H,27,31)(H,28,29)

InChIKey

RMJPXVFPEZHOBY-UHFFFAOYSA-N

Compound name

N,2-dimethyl-2-[[5-methyl-6-(2-methylpropanoylamino)-4-oxo-3,1-benzoxazin-2-yl]amino]-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]+	466.244876	217.0
[M+Na]+	488.226818	221.0
[M-H]-	464.230324	223.7
[M+NH4]+	483.271423	221.6
[M+K]+	504.200758	219.7
[M+H-H2O]+	448.234860	205.8
[M+HCOO]-	510.235801	233.8
[M+CH3COO]-	524.251451	249.5
[M+Na-2H]-	486.212266	219.3
[M]+	465.23705142	221.9
[M]-	465.23814858	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.244876

217.0

[M+Na]+

488.226818

221.0

[M-H]-

464.230324

223.7

[M+NH4]+

483.271423

221.6

[M+K]+

504.200758

219.7

[M+H-H2O]+

448.234860

205.8

[M+HCOO]-

510.235801

233.8

[M+CH3COO]-

524.251451

249.5

[M+Na-2H]-

486.212266

219.3

[M]+

465.23705142

221.9

[M]-

465.23814858

221.9

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

Schembl6636636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe