CID 490410

(1r,2r,5s)-2-formyl-5-(hydroxymethyl)-1,2-dimethylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C10H16O4
SMILES
C[C@]1(CC[C@@H]([C@@]1(C)C(=O)O)CO)C=O
InChI
InChI=1S/C10H16O4/c1-9(6-12)4-3-7(5-11)10(9,2)8(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)/t7-,9+,10+/m1/s1
InChIKey
SZSNZQKQLRFNIC-JEZHCXPESA-N
Compound name
(1R,2R,5S)-2-formyl-5-(hydroxymethyl)-1,2-dimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

200.10486 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 141.3
[M+Na]+ 223.09408 149.2
[M-H]- 199.09758 142.6
[M+NH4]+ 218.13868 165.1
[M+K]+ 239.06802 147.5
[M+H-H2O]+ 183.10212 139.1
[M+HCOO]- 245.10306 160.6
[M+CH3COO]- 259.11871 178.9
[M+Na-2H]- 221.07953 144.5
[M]+ 200.10431 141.0
[M]- 200.10541 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.