CID 490414

(1r,2r,5s)-2-formyl-5-(isopentyloxymethyl)-1,2-dimethyl-cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C15H26O4
SMILES
CC(C)CCOC[C@H]1CC[C@@]([C@]1(C)C(=O)O)(C)C=O
InChI
InChI=1S/C15H26O4/c1-11(2)6-8-19-9-12-5-7-14(3,10-16)15(12,4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)/t12-,14+,15+/m1/s1
InChIKey
CYJLMMFDHUTCIH-SNPRPXQTSA-N
Compound name
(1R,2R,5S)-2-formyl-1,2-dimethyl-5-(3-methylbutoxymethyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.1831 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.19038 162.5
[M+Na]+ 293.17232 168.4
[M-H]- 269.17582 164.3
[M+NH4]+ 288.21692 184.1
[M+K]+ 309.14626 167.0
[M+H-H2O]+ 253.18036 159.5
[M+HCOO]- 315.18130 180.6
[M+CH3COO]- 329.19695 197.2
[M+Na-2H]- 291.15777 162.5
[M]+ 270.18255 165.3
[M]- 270.18365 165.3
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.