CID 99967

Nsc295425

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)O
InChI
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3
InChIKey
YGMIBVIKXJJQQJ-UHFFFAOYSA-N
Compound name
4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

262.1205 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 157.3
[M+Na]+ 285.10972 164.6
[M-H]- 261.11322 163.5
[M+NH4]+ 280.15432 177.1
[M+K]+ 301.08366 163.5
[M+H-H2O]+ 245.11776 155.4
[M+HCOO]- 307.11870 172.0
[M+CH3COO]- 321.13435 198.7
[M+Na-2H]- 283.09517 154.9
[M]+ 262.11995 152.5
[M]- 262.12105 152.5
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