CID 121841

Dota

Structural Information

Molecular Formula
C16H28N4O8
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
WDLRUFUQRNWCPK-UHFFFAOYSA-N
Compound name
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1715
References

51211
Patents

404.1907 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19798 187.5
[M+Na]+ 427.17992 189.4
[M+NH4]+ 422.22452 184.7
[M+K]+ 443.15386 191.7
[M-H]- 403.18342 179.8
[M+Na-2H]- 425.16537 182.9
[M]+ 404.19015 184.0
[M]- 404.19125 184.0
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