CID 56935884

Egregiachloride b

Structural Information

Molecular Formula
C18H29ClO3
SMILES
CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=C\CCCCCCCC(=O)O)O2)Cl
InChI
InChI=1S/C18H29ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1
InChIKey
HKOGBNDXDHPYJT-RLHIQTTISA-N
Compound name
(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1805 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18778 178.8
[M+Na]+ 351.16972 185.3
[M-H]- 327.17322 181.8
[M+NH4]+ 346.21432 190.0
[M+K]+ 367.14366 179.2
[M+H-H2O]+ 311.17776 173.6
[M+HCOO]- 373.17870 189.9
[M+CH3COO]- 387.19435 210.0
[M+Na-2H]- 349.15517 176.8
[M]+ 328.17995 186.4
[M]- 328.18105 186.4
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

No patent data available for this compound.