CID 219085

Eob-dtpa

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
7
Annotation Hits

1905
References

2128
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 217.0
[M+Na]+ 550.20072 229.0
[M-H]- 526.20422 228.9
[M+NH4]+ 545.24532 228.9
[M+K]+ 566.17466 220.9
[M+H-H2O]+ 510.20876 220.0
[M+HCOO]- 572.20970 209.7
[M+CH3COO]- 586.22535 253.2
[M+Na-2H]- 548.18617 209.2
[M]+ 527.21095 210.9
[M]- 527.21205 210.9
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