CID 10180281

60239-20-5

Structural Information

Molecular Formula
C17H30N4O8
SMILES
C1CN(CCN(CCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C17H30N4O8/c22-14(23)10-18-2-1-3-19(11-15(24)25)5-7-21(13-17(28)29)9-8-20(6-4-18)12-16(26)27/h1-13H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey
WTHDJYYROCOPPR-UHFFFAOYSA-N
Compound name
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

323
Patents

418.20636 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.21364 192.8
[M+Na]+ 441.19558 192.6
[M-H]- 417.19908 182.9
[M+NH4]+ 436.24018 191.2
[M+K]+ 457.16952 191.8
[M+H-H2O]+ 401.20362 187.4
[M+HCOO]- 463.20456 194.6
[M+CH3COO]- 477.22021 211.3
[M+Na-2H]- 439.18103 185.7
[M]+ 418.20581 184.2
[M]- 418.20691 184.2
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