CID 146031083

(-)-phomoidride b

Structural Information

Molecular Formula
C31H36O9
SMILES
C/C=C/CCCCC[C@H]1C=C2[C@]3(CC4=C(C5[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-CDOHDWCGSA-N
Compound name
2-[(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 229.0
[M+Na]+ 575.22518 232.0
[M-H]- 551.22868 234.8
[M+NH4]+ 570.26978 239.3
[M+K]+ 591.19912 230.8
[M+H-H2O]+ 535.23322 225.8
[M+HCOO]- 597.23416 233.3
[M+CH3COO]- 611.24981 252.3
[M+Na-2H]- 573.21063 225.2
[M]+ 552.23541 233.4
[M]- 552.23651 233.4
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.