PubChemLite - 83104-85-2 (C38H43N3O18)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

InChI

InChI=1S/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3

InChIKey

ANRZUBSJAOAXHS-UHFFFAOYSA-N

Compound name

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[[8-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-methoxyquinolin-2-yl]methoxy]-4-methylanilino]acetate

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]+	830.26143	269.0
[M+Na]+	852.24337	269.7
[M-H]-	828.24687	272.1
[M+NH4]+	847.28797	270.6
[M+K]+	868.21731	254.6
[M+H-H2O]+	812.25141	249.9
[M+HCOO]-	874.25235	271.7
[M+CH3COO]-	888.26800	305.6
[M+Na-2H]-	850.22882	292.3
[M]+	829.25360	294.1
[M]-	829.25470	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.26143

269.0

[M+Na]+

852.24337

269.7

[M-H]-

828.24687

272.1

[M+NH4]+

847.28797

270.6

[M+K]+

868.21731

254.6

[M+H-H2O]+

812.25141

249.9

[M+HCOO]-

874.25235

271.7

[M+CH3COO]-

888.26800

305.6

[M+Na-2H]-

850.22882

292.3

[M]+

829.25360

294.1

[M]-

829.25470

294.1

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

83104-85-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe