CID 155903262

Chebi:169927

Structural Information

Molecular Formula
C19H22O5
SMILES
C[C@H]1C[C@H](C(=O)C2=C([C@]3(C[C@H](C=C[C@H]3/C=C/C1=O)C)OC2=O)O)C
InChI
InChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/b7-6+/t10-,11-,12+,13-,19+/m0/s1
InChIKey
OWDPBNOVKXSRIH-RSAQLFCCSA-N
Compound name
(1R,3R,6S,7E,10S,12R)-17-hydroxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14673 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.154006 171.9
[M+Na]+ 353.135948 181.1
[M-H]- 329.139454 174.4
[M+NH4]+ 348.180553 188.2
[M+K]+ 369.109888 178.9
[M+H-H2O]+ 313.143990 171.1
[M+HCOO]- 375.144931 185.8
[M+CH3COO]- 389.160581 205.9
[M+Na-2H]- 351.121396 172.2
[M]+ 330.14618142 171.1
[M]- 330.14727858 171.1
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.