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

1
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

patents stripe