CID 330358

(+)-marmasmic acid

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1(C[C@H]2C=C([C@]34C[C@@]3([C@H]2C1)C(=O)OC4O)C=O)C
InChI
InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11?,14+,15-/m1/s1
InChIKey
BIUVCPLWWOLECJ-LIHVSQBMSA-N
Compound name
(1S,2S,6S,9R)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

15
Patents

262.1205 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 155.8
[M+Na]+ 285.109718 167.7
[M-H]- 261.113224 164.1
[M+NH4]+ 280.154323 177.3
[M+K]+ 301.083658 164.9
[M+H-H2O]+ 245.117760 154.1
[M+HCOO]- 307.118701 171.0
[M+CH3COO]- 321.134351 168.9
[M+Na-2H]- 283.095166 160.3
[M]+ 262.11995142 160.6
[M]- 262.12104858 160.6
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.