CID 145708398

198637-66-0

Structural Information

Molecular Formula
C12H28N4O3
SMILES
C1CNCCN(CCNCCN1)[C@H](CO)[C@@H](CO)O
InChI
InChI=1S/C12H28N4O3/c17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16/h11-15,17-19H,1-10H2/t11-,12-/m1/s1
InChIKey
NXHUAYWRBFCZOA-VXGBXAGGSA-N
Compound name
(2S,3R)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

276.21616 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.223436 170.0
[M+Na]+ 299.205378 168.8
[M-H]- 275.208884 156.3
[M+NH4]+ 294.249983 172.9
[M+K]+ 315.179318 165.3
[M+H-H2O]+ 259.213420 164.4
[M+HCOO]- 321.214361 171.0
[M+CH3COO]- 335.230011 178.9
[M+Na-2H]- 297.190826 167.1
[M]+ 276.21561142 152.7
[M]- 276.21670858 152.7
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

patents stripe