CID 172959339

Chebi:197434

Structural Information

Molecular Formula
C31H40O8
SMILES
C/C=C/CCCCC[C@H]1C=C2[C@]3(CC4=C(C([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-QYIPIFSZSA-N
Compound name
2-[(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 230.2
[M+Na]+ 563.26156 233.5
[M-H]- 539.26506 233.4
[M+NH4]+ 558.30616 241.6
[M+K]+ 579.23550 230.6
[M+H-H2O]+ 523.26960 227.1
[M+HCOO]- 585.27054 237.1
[M+CH3COO]- 599.28619 247.3
[M+Na-2H]- 561.24701 226.1
[M]+ 540.27179 235.1
[M]- 540.27289 235.1
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.