CID 393887

Nsc696847

Structural Information

Molecular Formula
C17H32N4O4
SMILES
C1CCN2CCN(CCN(CC1)CCN(CC2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C17H32N4O4/c22-16(23)14-20-10-6-18-4-2-1-3-5-19(8-12-20)9-13-21(11-7-18)15-17(24)25/h1-15H2,(H,22,23)(H,24,25)
InChIKey
UPJIPCWEISIMQC-UHFFFAOYSA-N
Compound name
2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.5]heptadecan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.24237 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.24965 198.3
[M+Na]+ 379.23159 192.8
[M-H]- 355.23509 170.0
[M+NH4]+ 374.27619 203.0
[M+K]+ 395.20553 195.2
[M+H-H2O]+ 339.23963 199.5
[M+HCOO]- 401.24057 187.1
[M+CH3COO]- 415.25622 194.8
[M+Na-2H]- 377.21704 201.0
[M]+ 356.24182 191.3
[M]- 356.24292 191.3
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.