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

50908
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 189.0
[M+Na]+ 427.17992 189.4
[M-H]- 403.18342 179.0
[M+NH4]+ 422.22452 188.0
[M+K]+ 443.15386 188.7
[M+H-H2O]+ 387.18796 183.6
[M+HCOO]- 449.18890 191.6
[M+CH3COO]- 463.20455 209.4
[M+Na-2H]- 425.16537 182.4
[M]+ 404.19015 181.2
[M]- 404.19125 181.2
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

No patent data available for this compound.