CID 168680079

Chebi:197434

Structural Information

Molecular Formula
C31H40O8
SMILES
C/C=C/CCCCC[C@H]1C=C2[C@]3(CC4=C([C@@H]([C@@H]1CCCCC/C=C/C)C2(OC3=O)O)C(=O)OC4=O)CC(=O)O
InChI
InChI=1S/C31H40O8/c1-3-5-7-9-11-13-15-20-17-23-30(19-24(32)33)18-22-25(28(35)38-27(22)34)26(31(23,37)39-29(30)36)21(20)16-14-12-10-8-6-4-2/h3-6,17,20-21,26,37H,7-16,18-19H2,1-2H3,(H,32,33)/b5-3+,6-4+/t20-,21+,26+,30-,31?/m0/s1
InChIKey
VHYZFYQOJOKJHH-LAOVHBEMSA-N
Compound name
2-[(1R,8S,14R,15R)-11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.27234 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.27962 227.7
[M+Na]+ 563.26156 230.7
[M+NH4]+ 558.30616 231.6
[M+K]+ 579.23550 227.2
[M-H]- 539.26506 226.0
[M+Na-2H]- 561.24701 222.0
[M]+ 540.27179 227.3
[M]- 540.27289 227.3
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.