CID 91980795

35097-52-0

Structural Information

Molecular Formula
C13H22N4O6
SMILES
C(CCC(=O)O)CCNC1=NC(=NC(=N1)CC(O)O)CC(O)O
InChI
InChI=1S/C13H22N4O6/c18-10(19)4-2-1-3-5-14-13-16-8(6-11(20)21)15-9(17-13)7-12(22)23/h11-12,20-23H,1-7H2,(H,18,19)(H,14,15,16,17)
InChIKey
PEHPGQASKPRHPV-UHFFFAOYSA-N
Compound name
6-[[4,6-bis(2,2-dihydroxyethyl)-1,3,5-triazin-2-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

330.15393 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16121 175.1
[M+Na]+ 353.14315 178.2
[M-H]- 329.14665 167.8
[M+NH4]+ 348.18775 180.8
[M+K]+ 369.11709 175.4
[M+H-H2O]+ 313.15119 166.5
[M+HCOO]- 375.15213 186.4
[M+CH3COO]- 389.16778 202.3
[M+Na-2H]- 351.12860 174.8
[M]+ 330.15338 174.6
[M]- 330.15448 174.6
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.