CID 168680077

Phomoidride a

Structural Information

Molecular Formula
C31H38O10
SMILES
C/C=C/CCCCC[C@H]1C=C2[C@]3(CC4=C([C@@H]([C@@H]1C[C@@H](C(=O)CC/C=C/C)O)C2(OC3=O)O)C(=O)OC4=O)CC(=O)O
InChI
InChI=1S/C31H38O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(34)35)16-20-25(28(37)40-27(20)36)26(31(23,39)41-29(30)38)19(18)15-22(33)21(32)13-10-6-4-2/h3-6,14,18-19,22,26,33,39H,7-13,15-17H2,1-2H3,(H,34,35)/b5-3+,6-4+/t18-,19+,22-,26+,30-,31?/m0/s1
InChIKey
PXJMQYXPSSIUGS-IXOQEDOXSA-N
Compound name
2-[(1R,8S,14R,15R)-11-hydroxy-15-[(E,2S)-2-hydroxy-3-oxooct-6-enyl]-14-[(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

12
References

0
Patents

570.2465 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.25378 229.3
[M+Na]+ 593.23572 230.2
[M+NH4]+ 588.28032 231.3
[M+K]+ 609.20966 229.6
[M-H]- 569.23922 225.6
[M+Na-2H]- 591.22117 222.1
[M]+ 570.24595 227.8
[M]- 570.24705 227.8
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.