CID 15560389

(1r,2r,3s,1'r)-nepetalinic acid

Structural Information

Molecular Formula
C10H16O4
SMILES
CC1CCC(C1C(=O)O)C(C)C(=O)O
InChI
InChI=1S/C10H16O4/c1-5-3-4-7(6(2)9(11)12)8(5)10(13)14/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
OIFCPZGZZQQDNO-UHFFFAOYSA-N
Compound name
2-(1-carboxyethyl)-5-methylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

200.10486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 144.9
[M+Na]+ 223.09408 150.3
[M-H]- 199.09758 145.6
[M+NH4]+ 218.13868 164.4
[M+K]+ 239.06802 149.3
[M+H-H2O]+ 183.10212 140.5
[M+HCOO]- 245.10306 162.1
[M+CH3COO]- 259.11871 181.5
[M+Na-2H]- 221.07953 142.5
[M]+ 200.10431 142.4
[M]- 200.10541 142.4
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

patents stripe