PubChemLite - Dp-b99 (C42H64N2O12)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCC

InChI

InChI=1S/C42H64N2O12/c1-3-5-7-9-11-17-23-51-25-27-55-41(49)33-43(31-39(45)46)35-19-13-15-21-37(35)53-29-30-54-38-22-16-14-20-36(38)44(32-40(47)48)34-42(50)56-28-26-52-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-34H2,1-2H3,(H,45,46)(H,47,48)

InChIKey

FTGBVHPWUIHWRH-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[carboxymethyl-[2-(2-octoxyethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(2-octoxyethoxy)-2-oxoethyl]anilino]acetic acid

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]+	789.45318	271.5
[M+Na]+	811.43512	281.7
[M-H]-	787.43862	273.6
[M+NH4]+	806.47972	285.4
[M+K]+	827.40906	276.6
[M+H-H2O]+	771.44316	276.4
[M+HCOO]-	833.44410	274.4
[M+CH3COO]-	847.45975	298.4
[M+Na-2H]-	809.42057	257.3
[M]+	788.44535	271.2
[M]-	788.44645	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.45318

271.5

[M+Na]+

811.43512

281.7

[M-H]-

787.43862

273.6

[M+NH4]+

806.47972

285.4

[M+K]+

827.40906

276.6

[M+H-H2O]+

771.44316

276.4

[M+HCOO]-

833.44410

274.4

[M+CH3COO]-

847.45975

298.4

[M+Na-2H]-

809.42057

257.3

[M]+

788.44535

271.2

[M]-

788.44645

271.2

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

Dp-b99

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe