CID 91746127

197247-23-7

Structural Information

Molecular Formula
C16H24O3
SMILES
CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)O
InChI
InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t13-,14-/m0/s1
InChIKey
SZVNKXCDJUBPQO-DWMAKUKJSA-N
Compound name
6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

264.17255 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 166.0
[M+Na]+ 287.16177 171.3
[M-H]- 263.16527 167.3
[M+NH4]+ 282.20637 183.9
[M+K]+ 303.13571 167.3
[M+H-H2O]+ 247.16981 160.1
[M+HCOO]- 309.17075 186.2
[M+CH3COO]- 323.18640 196.2
[M+Na-2H]- 285.14722 164.2
[M]+ 264.17200 168.1
[M]- 264.17310 168.1
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

patents stripe