CID 393889

Nsc696849

Structural Information

Molecular Formula
C20H38N4O4
SMILES
C1CCCCN2CCN(CCN(CCC1)CCN(CC2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C20H38N4O4/c25-19(26)17-23-13-9-21-7-5-3-1-2-4-6-8-22(11-15-23)12-16-24(14-10-21)18-20(27)28/h1-18H2,(H,25,26)(H,27,28)
InChIKey
GWOCADJLDQSWMA-UHFFFAOYSA-N
Compound name
2-[18-(carboxymethyl)-1,10,13,18-tetrazabicyclo[8.5.5]icosan-13-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2893 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.29658 209.6
[M+Na]+ 421.27852 200.6
[M-H]- 397.28202 179.5
[M+NH4]+ 416.32312 212.9
[M+K]+ 437.25246 203.2
[M+H-H2O]+ 381.28656 210.1
[M+HCOO]- 443.28750 194.0
[M+CH3COO]- 457.30315 203.4
[M+Na-2H]- 419.26397 210.9
[M]+ 398.28875 200.9
[M]- 398.28985 200.9
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.