PubChemLite - Schembl7838428 (C25H29N3O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=C(C=C3)OC)C(=O)OC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C25H29N3O7/c1-14-17(28-24(31)35-25(2,3)4)11-12-18-20(14)22(30)34-23(26-18)27-19(21(29)33-6)13-15-7-9-16(32-5)10-8-15/h7-12,19H,13H2,1-6H3,(H,26,27)(H,28,31)/t19-/m0/s1

InChIKey

BJLCWJBQXOCBDK-IBGZPJMESA-N

Compound name

methyl (2S)-3-(4-methoxyphenyl)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

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]+	484.20784	217.2
[M+Na]+	506.18978	222.0
[M-H]-	482.19328	224.2
[M+NH4]+	501.23438	222.2
[M+K]+	522.16372	222.2
[M+H-H2O]+	466.19782	206.6
[M+HCOO]-	528.19876	234.2
[M+CH3COO]-	542.21441	245.4
[M+Na-2H]-	504.17523	219.3
[M]+	483.20001	225.4
[M]-	483.20111	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.20784

217.2

[M+Na]+

506.18978

222.0

[M-H]-

482.19328

224.2

[M+NH4]+

501.23438

222.2

[M+K]+

522.16372

222.2

[M+H-H2O]+

466.19782

206.6

[M+HCOO]-

528.19876

234.2

[M+CH3COO]-

542.21441

245.4

[M+Na-2H]-

504.17523

219.3

[M]+

483.20001

225.4

[M]-

483.20111

225.4

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

Schembl7838428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe