CID 24839986

Marasmic acid

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1(C[C@H]2C=C([C@]34C[C@@]3([C@H]2C1)C(=O)O[C@@H]4O)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-WMABBAGQSA-N
Compound name
(1S,2S,6S,9R,10S)-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
1
Annotation Hits

4
References

9
Patents

262.1205 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 159.8
[M+Na]+ 285.10972 171.0
[M+NH4]+ 280.15432 172.8
[M+K]+ 301.08366 165.5
[M-H]- 261.11322 169.8
[M+Na-2H]- 283.09517 167.0
[M]+ 262.11995 165.8
[M]- 262.12105 165.8
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