CID 60755

Gadodiamide hydrate

Structural Information

Molecular Formula
C16H29N5O8
SMILES
CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey
RZESKRXOCXWCFX-UHFFFAOYSA-N
Compound name
2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1344
References

7716
Patents

419.2016 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20888 218.2
[M+Na]+ 442.19082 232.6
[M+NH4]+ 437.23542 228.5
[M+K]+ 458.16476 227.0
[M-H]- 418.19432 231.0
[M+Na-2H]- 440.17627 229.4
[M]+ 419.20105 224.5
[M]- 419.20215 224.5
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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