CID 105125

Gadobenate dimeglumine

Structural Information

Molecular Formula
C22H31N3O11
SMILES
C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKey
OEIYJWYTUDFZBH-UHFFFAOYSA-N
Compound name
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1008
References

3757
Patents

513.19586 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.20314 227.2
[M+Na]+ 536.18508 235.5
[M+NH4]+ 531.22968 236.1
[M+K]+ 552.15902 233.1
[M-H]- 512.18858 236.8
[M+Na-2H]- 534.17053 236.0
[M]+ 513.19531 231.7
[M]- 513.19641 231.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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