PubChemLite - 139890-68-9 (C25H28N2O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28N2O12/c1-17(28)38-16-39-25(35)15-27(14-24(33)34)19-7-3-5-9-21(19)37-11-10-36-20-8-4-2-6-18(20)26(12-22(29)30)13-23(31)32/h2-9H,10-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)

InChIKey

ZYOUCRHWAYJCPN-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)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]+	549.17153	218.2
[M+Na]+	571.15347	216.0
[M-H]-	547.15697	221.6
[M+NH4]+	566.19807	224.7
[M+K]+	587.12741	220.3
[M+H-H2O]+	531.16151	207.2
[M+HCOO]-	593.16245	217.7
[M+CH3COO]-	607.17810	252.2
[M+Na-2H]-	569.13892	214.0
[M]+	548.16370	227.2
[M]-	548.16480	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.17153

218.2

[M+Na]+

571.15347

216.0

[M-H]-

547.15697

221.6

[M+NH4]+

566.19807

224.7

[M+K]+

587.12741

220.3

[M+H-H2O]+

531.16151

207.2

[M+HCOO]-

593.16245

217.7

[M+CH3COO]-

607.17810

252.2

[M+Na-2H]-

569.13892

214.0

[M]+

548.16370

227.2

[M]-

548.16480

227.2

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

139890-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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