PubChemLite - Bapta-am (C34H40N2O18)

Structural Information

Molecular Formula

SMILES

CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

InChI

InChI=1S/C34H40N2O18/c1-23(37)47-19-51-31(41)15-35(16-32(42)52-20-48-24(2)38)27-9-5-7-11-29(27)45-13-14-46-30-12-8-6-10-28(30)36(17-33(43)53-21-49-25(3)39)18-34(44)54-22-50-26(4)40/h5-12H,13-22H2,1-4H3

InChIKey

YJIYWYAMZFVECX-UHFFFAOYSA-N

Compound name

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]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]+	765.23488	280.7
[M+Na]+	787.21682	283.1
[M+NH4]+	782.26142	293.6
[M+K]+	803.19076	285.3
[M-H]-	763.22032	290.2
[M+Na-2H]-	785.20227	286.1
[M]+	764.22705	286.0
[M]-	764.22815	286.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.23488

280.7

[M+Na]+

787.21682

283.1

[M+NH4]+

782.26142

293.6

[M+K]+

803.19076

285.3

[M-H]-

763.22032

290.2

[M+Na-2H]-

785.20227

286.1

[M]+

764.22705

286.0

[M]-

764.22815

286.0

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

Bapta-am

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe