CID 176472561

2-[2,3-dihydroxy-3-(2-hydroxypropyl)-2-bicyclo[2.2.1]heptanyl]acetic acid

Structural Information

Molecular Formula
C12H20O5
SMILES
CC(CC1(C2CCC(C2)C1(CC(=O)O)O)O)O
InChI
InChI=1S/C12H20O5/c1-7(13)5-11(16)8-2-3-9(4-8)12(11,17)6-10(14)15/h7-9,13,16-17H,2-6H2,1H3,(H,14,15)
InChIKey
MNDBWAXOLFAPPY-UHFFFAOYSA-N
Compound name
2-[2,3-dihydroxy-3-(2-hydroxypropyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.13107 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.138346 158.0
[M+Na]+ 267.120288 164.0
[M-H]- 243.123794 155.4
[M+NH4]+ 262.164893 181.6
[M+K]+ 283.094228 161.0
[M+H-H2O]+ 227.128330 156.7
[M+HCOO]- 289.129271 171.0
[M+CH3COO]- 303.144921 183.6
[M+Na-2H]- 265.105736 158.8
[M]+ 244.13052142 156.3
[M]- 244.13161858 156.3
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.