CID 643665

Pedilstatin

Structural Information

Molecular Formula
C30H40O7
SMILES
CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C
InChI
InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
InChIKey
ALKHEZOKTHCOBM-GTBZSHDQSA-N
Compound name
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

512.2774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 214.0
[M+Na]+ 535.26662 220.5
[M-H]- 511.27012 218.0
[M+NH4]+ 530.31122 225.0
[M+K]+ 551.24056 217.8
[M+H-H2O]+ 495.27466 212.9
[M+HCOO]- 557.27560 220.4
[M+CH3COO]- 571.29125 243.1
[M+Na-2H]- 533.25207 211.0
[M]+ 512.27685 220.2
[M]- 512.27795 220.2
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.