CID 72976

Hyphodontal

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1(C[C@H]2C[C@]34C[C@]3([C@@H](OC4=O)O)C(=C2C1)C=O)C
InChI
InChI=1S/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12+,14+,15+/m0/s1
InChIKey
ALQBGFIXBVZYPH-AZEZGGBOSA-N
Compound name
(1S,7S,9S,12R)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1205 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 155.8
[M+Na]+ 285.10972 167.7
[M-H]- 261.11322 164.1
[M+NH4]+ 280.15432 177.3
[M+K]+ 301.08366 164.9
[M+H-H2O]+ 245.11776 154.1
[M+HCOO]- 307.11870 171.0
[M+CH3COO]- 321.13435 168.9
[M+Na-2H]- 283.09517 160.3
[M]+ 262.11995 160.6
[M]- 262.12105 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.