CID 168680075

(-)-phomoidride b

Structural Information

Molecular Formula
C31H36O9
SMILES
C/C=C/CCCCC[C@H]1C=C2[C@]3(CC4=C([C@H]5[C@@H]1C[C@H](OC52OC3=O)C(=O)CC/C=C/C)C(=O)OC4=O)CC(=O)O
InChI
InChI=1S/C31H36O9/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(33)34)16-20-25(28(36)38-27(20)35)26-19(18)15-22(21(32)13-10-6-4-2)39-31(23,26)40-29(30)37/h3-6,14,18-19,22,26H,7-13,15-17H2,1-2H3,(H,33,34)/b5-3+,6-4+/t18-,19+,22-,26+,30-,31?/m0/s1
InChIKey
PZLSMKXFWOLXHD-IXOQEDOXSA-N
Compound name
2-[(2R,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.23596 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24324 229.4
[M+Na]+ 575.22518 232.6
[M+NH4]+ 570.26978 233.5
[M+K]+ 591.19912 230.1
[M-H]- 551.22868 229.3
[M+Na-2H]- 573.21063 222.8
[M]+ 552.23541 229.5
[M]- 552.23651 229.5
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.