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

1
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

patents stripe