PubChemLite - Schembl6636051 (C27H34N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34N6O6/c1-17-19(31-21(34)11-14-29-26(37)39-27(2,3)4)9-10-20-23(17)24(36)38-25(32-20)30-16-22(35)33(5)15-12-18-8-6-7-13-28-18/h6-10,13H,11-12,14-16H2,1-5H3,(H,29,37)(H,30,32)(H,31,34)

InChIKey

VZLWIQBKDLKKGS-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[[5-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]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]+	539.26125	232.7
[M+Na]+	561.24319	234.6
[M-H]-	537.24669	239.0
[M+NH4]+	556.28779	233.8
[M+K]+	577.21713	234.6
[M+H-H2O]+	521.25123	220.6
[M+HCOO]-	583.25217	250.3
[M+CH3COO]-	597.26782	262.6
[M+Na-2H]-	559.22864	235.5
[M]+	538.25342	239.2
[M]-	538.25452	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.26125

232.7

[M+Na]+

561.24319

234.6

[M-H]-

537.24669

239.0

[M+NH4]+

556.28779

233.8

[M+K]+

577.21713

234.6

[M+H-H2O]+

521.25123

220.6

[M+HCOO]-

583.25217

250.3

[M+CH3COO]-

597.26782

262.6

[M+Na-2H]-

559.22864

235.5

[M]+

538.25342

239.2

[M]-

538.25452

239.2

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

Schembl6636051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe