CID 490411

(1r,2r,5s)-5-[(benzoyloxy)methyl]-2-formyl-1,2-dimethylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C17H20O5
SMILES
C[C@]1(CC[C@@H]([C@@]1(C)C(=O)O)COC(=O)C2=CC=CC=C2)C=O
InChI
InChI=1S/C17H20O5/c1-16(11-18)9-8-13(17(16,2)15(20)21)10-22-14(19)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,20,21)/t13-,16+,17+/m1/s1
InChIKey
YBEYEUMWVFNMQM-COXVUDFISA-N
Compound name
(1R,2R,5S)-5-(benzoyloxymethyl)-2-formyl-1,2-dimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.13107 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 168.7
[M+Na]+ 327.12029 175.2
[M-H]- 303.12379 174.1
[M+NH4]+ 322.16489 188.4
[M+K]+ 343.09423 173.0
[M+H-H2O]+ 287.12833 163.8
[M+HCOO]- 349.12927 188.1
[M+CH3COO]- 363.14492 199.5
[M+Na-2H]- 325.10574 169.7
[M]+ 304.13052 170.3
[M]- 304.13162 170.3
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.