CID 372416

Nsc647465

Structural Information

Molecular Formula
C20H43N5O2
SMILES
C1CNCCNCC(CNCCN1)(CCCCCCCCCCC(=O)O)N
InChI
InChI=1S/C20H43N5O2/c21-20(10-8-6-4-2-1-3-5-7-9-19(26)27)17-24-15-13-22-11-12-23-14-16-25-18-20/h22-25H,1-18,21H2,(H,26,27)
InChIKey
NKJFELGJBFPNRL-UHFFFAOYSA-N
Compound name
11-(12-amino-1,4,7,10-tetrazacyclotridec-12-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.34167 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.34895 199.4
[M+Na]+ 408.33089 195.7
[M-H]- 384.33439 185.8
[M+NH4]+ 403.37549 200.0
[M+K]+ 424.30483 190.0
[M+H-H2O]+ 368.33893 193.0
[M+HCOO]- 430.33987 200.4
[M+CH3COO]- 444.35552 204.0
[M+Na-2H]- 406.31634 195.2
[M]+ 385.34112 182.8
[M]- 385.34222 182.8
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.