CID 219085

Primovist

Structural Information

Molecular Formula
C23H33N3O11
SMILES
CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t17-/m0/s1
InChIKey
AQOXEJNYXXLRQQ-KRWDZBQOSA-N
Compound name
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1880
References

2124
Patents

527.2115 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.21878 232.0
[M+Na]+ 550.20072 239.9
[M+NH4]+ 545.24532 240.6
[M+K]+ 566.17466 237.6
[M-H]- 526.20422 241.4
[M+Na-2H]- 548.18617 240.3
[M]+ 527.21095 236.4
[M]- 527.21205 236.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe