PubChemLite - 83014-44-2 (C26H27N3O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H27N3O10/c1-15-3-6-19(28(10-22(30)31)11-23(32)33)21(7-15)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)

InChIKey

XCBWMEWFFNUFLV-UHFFFAOYSA-N

Compound name

2-[2-[[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]methoxy]-N-(carboxymethyl)-4-methylanilino]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]+	542.17688	219.0
[M+Na]+	564.15882	219.6
[M-H]-	540.16232	221.9
[M+NH4]+	559.20342	220.0
[M+K]+	580.13276	221.5
[M+H-H2O]+	524.16686	208.4
[M+HCOO]-	586.16780	232.7
[M+CH3COO]-	600.18345	255.0
[M+Na-2H]-	562.14427	216.3
[M]+	541.16905	225.9
[M]-	541.17015	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.17688

219.0

[M+Na]+

564.15882

219.6

[M-H]-

540.16232

221.9

[M+NH4]+

559.20342

220.0

[M+K]+

580.13276

221.5

[M+H-H2O]+

524.16686

208.4

[M+HCOO]-

586.16780

232.7

[M+CH3COO]-

600.18345

255.0

[M+Na-2H]-

562.14427

216.3

[M]+

541.16905

225.9

[M]-

541.17015

225.9

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

83014-44-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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