CID 11163290

Eiseniachloride b

Structural Information

Molecular Formula
C18H29ClO3
SMILES
CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\CCCCCCCC(=O)O1)O)Cl
InChI
InChI=1S/C18H29ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1
InChIKey
HXFOJGYVWJVNOO-RAETWKFMSA-N
Compound name
(1R,2S,12Z,14S,15R,16R)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.1805 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18778 178.9
[M+Na]+ 351.16972 183.4
[M-H]- 327.17322 180.1
[M+NH4]+ 346.21432 192.1
[M+K]+ 367.14366 180.0
[M+H-H2O]+ 311.17776 177.7
[M+HCOO]- 373.17870 186.9
[M+CH3COO]- 387.19435 198.2
[M+Na-2H]- 349.15517 175.4
[M]+ 328.17995 172.5
[M]- 328.18105 172.5
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.