CID 70088

869-52-3

Structural Information

Molecular Formula
C18H30N4O12
SMILES
C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
RAEOEMDZDMCHJA-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

6916
Patents

494.18604 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19332 217.2
[M+Na]+ 517.17526 228.7
[M-H]- 493.17876 233.3
[M+NH4]+ 512.21986 229.9
[M+K]+ 533.14920 221.6
[M+H-H2O]+ 477.18330 218.7
[M+HCOO]- 539.18424 202.3
[M+CH3COO]- 553.19989 249.5
[M+Na-2H]- 515.16071 209.9
[M]+ 494.18549 209.4
[M]- 494.18659 209.4
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

patents stripe