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]+ 331.161206 175.1
[M+Na]+ 353.143148 178.2
[M-H]- 329.146654 167.8
[M+NH4]+ 348.187753 180.8
[M+K]+ 369.117088 175.4
[M+H-H2O]+ 313.151190 166.5
[M+HCOO]- 375.152131 186.4
[M+CH3COO]- 389.167781 202.3
[M+Na-2H]- 351.128596 174.8
[M]+ 330.15338142 174.6
[M]- 330.15447858 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.