CID 259039

337-68-8

Structural Information

Molecular Formula
C21H24O4
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H]5C4=CC(=O)O5)C
InChI
InChI=1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1
InChIKey
RBULKOMEEZXUGR-BIOQOPCMSA-N
Compound name
(1S,2S,4S,9S,12S,13R)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,17-diene-6,11,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16745 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 179.0
[M+Na]+ 363.15667 187.4
[M-H]- 339.16017 185.9
[M+NH4]+ 358.20127 202.7
[M+K]+ 379.13061 182.1
[M+H-H2O]+ 323.16471 173.9
[M+HCOO]- 385.16565 189.6
[M+CH3COO]- 399.18130 189.5
[M+Na-2H]- 361.14212 179.0
[M]+ 340.16690 176.5
[M]- 340.16800 176.5
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.