PubChemLite - Schembl6504620 (C25H25N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C3=CC=C(C=C3)C#N)N4CCCC4=O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C25H25N5O5/c1-15-18(28-24(33)35-25(2,3)4)11-12-19-21(15)22(32)34-23(27-19)30(29-13-5-6-20(29)31)17-9-7-16(14-26)8-10-17/h7-12H,5-6,13H2,1-4H3,(H,28,33)

InChIKey

HUKSZUJIWXVHRR-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-(4-cyano-N-(2-oxopyrrolidin-1-yl)anilino)-5-methyl-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]+	476.19286	218.9
[M+Na]+	498.17480	226.6
[M-H]-	474.17830	225.8
[M+NH4]+	493.21940	223.6
[M+K]+	514.14874	222.2
[M+H-H2O]+	458.18284	201.5
[M+HCOO]-	520.18378	231.9
[M+CH3COO]-	534.19943	250.0
[M+Na-2H]-	496.16025	218.0
[M]+	475.18503	216.5
[M]-	475.18613	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.19286

218.9

[M+Na]+

498.17480

226.6

[M-H]-

474.17830

225.8

[M+NH4]+

493.21940

223.6

[M+K]+

514.14874

222.2

[M+H-H2O]+

458.18284

201.5

[M+HCOO]-

520.18378

231.9

[M+CH3COO]-

534.19943

250.0

[M+Na-2H]-

496.16025

218.0

[M]+

475.18503

216.5

[M]-

475.18613

216.5

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

Schembl6504620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe