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]+ 341.174726 179.0
[M+Na]+ 363.156668 187.4
[M-H]- 339.160174 185.9
[M+NH4]+ 358.201273 202.7
[M+K]+ 379.130608 182.1
[M+H-H2O]+ 323.164710 173.9
[M+HCOO]- 385.165651 189.6
[M+CH3COO]- 399.181301 189.5
[M+Na-2H]- 361.142116 179.0
[M]+ 340.16690142 176.5
[M]- 340.16799858 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.