CID 450233

Dtxsid10507631

Structural Information

Molecular Formula
C18H32N4O8
SMILES
C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H32N4O8/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
JVHROZDXPAUZFK-UHFFFAOYSA-N
Compound name
2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

2976
Patents

432.22202 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22930 196.6
[M+Na]+ 455.21124 195.7
[M-H]- 431.21474 186.7
[M+NH4]+ 450.25584 194.2
[M+K]+ 471.18518 194.8
[M+H-H2O]+ 415.21928 191.1
[M+HCOO]- 477.22022 197.6
[M+CH3COO]- 491.23587 213.3
[M+Na-2H]- 453.19669 189.0
[M]+ 432.22147 187.2
[M]- 432.22257 187.2
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