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

0
Patents

276.21616 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.22344 170.0
[M+Na]+ 299.20538 168.8
[M-H]- 275.20888 156.3
[M+NH4]+ 294.24998 172.9
[M+K]+ 315.17932 165.3
[M+H-H2O]+ 259.21342 164.4
[M+HCOO]- 321.21436 171.0
[M+CH3COO]- 335.23001 178.9
[M+Na-2H]- 297.19083 167.1
[M]+ 276.21561 152.7
[M]- 276.21671 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

No patent data available for this compound.