PubChemLite - Schembl6635359 (C24H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DLALQLYYIIZAIU-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]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]+	468.22414	216.0
[M+Na]+	490.20608	220.6
[M-H]-	466.20958	222.9
[M+NH4]+	485.25068	220.6
[M+K]+	506.18002	219.6
[M+H-H2O]+	450.21412	204.5
[M+HCOO]-	512.21506	234.3
[M+CH3COO]-	526.23071	246.6
[M+Na-2H]-	488.19153	220.0
[M]+	467.21631	222.3
[M]-	467.21741	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.22414

216.0

[M+Na]+

490.20608

220.6

[M-H]-

466.20958

222.9

[M+NH4]+

485.25068

220.6

[M+K]+

506.18002

219.6

[M+H-H2O]+

450.21412

204.5

[M+HCOO]-

512.21506

234.3

[M+CH3COO]-

526.23071

246.6

[M+Na-2H]-

488.19153

220.0

[M]+

467.21631

222.3

[M]-

467.21741

222.3

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

Schembl6635359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe