CID 176472593

2-[(4-aminocyclohexyl)methyl]-2-hydroxybutanedioic acid

Structural Information

Molecular Formula
C11H19NO5
SMILES
C1CC(CCC1CC(CC(=O)O)(C(=O)O)O)N
InChI
InChI=1S/C11H19NO5/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h7-8,17H,1-6,12H2,(H,13,14)(H,15,16)
InChIKey
QLLBQTWQBMGFOJ-UHFFFAOYSA-N
Compound name
2-[(4-aminocyclohexyl)methyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.12633 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.133606 154.9
[M+Na]+ 268.115548 157.2
[M-H]- 244.119054 152.7
[M+NH4]+ 263.160153 168.9
[M+K]+ 284.089488 155.6
[M+H-H2O]+ 228.123590 149.6
[M+HCOO]- 290.124531 168.1
[M+CH3COO]- 304.140181 187.8
[M+Na-2H]- 266.100996 154.9
[M]+ 245.12578142 148.3
[M]- 245.12687858 148.3
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.