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

3
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

literature stripe

Patent stripe

patents stripe