CID 500887

(1s,10s,6r)-6-(iodomethyl)-1,10-dimethyl-5-oxa-4-oxotricyclo[7.4.0.0<2,6>]tridec-7-ene-10-carboxylic acid

Structural Information

Molecular Formula
C16H21IO4
SMILES
C[C@]12CCC[C@]([C@@H]1C=C[C@]3(C2CC(=O)O3)CI)(C)C(=O)O
InChI
InChI=1S/C16H21IO4/c1-14-5-3-6-15(2,13(19)20)10(14)4-7-16(9-17)11(14)8-12(18)21-16/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,19,20)/t10-,11?,14+,15+,16-/m1/s1
InChIKey
GJBNNIBXESSVHN-FEEKDDLXSA-N
Compound name
(3aS,5aR,6S,9aS)-3a-(iodomethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.04846 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05574 169.2
[M+Na]+ 427.03768 169.6
[M-H]- 403.04118 166.0
[M+NH4]+ 422.08228 187.0
[M+K]+ 443.01162 172.9
[M+H-H2O]+ 387.04572 161.7
[M+HCOO]- 449.04666 177.2
[M+CH3COO]- 463.06231 207.2
[M+Na-2H]- 425.02313 161.9
[M]+ 404.04791 165.2
[M]- 404.04901 165.2
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.