CID 6474968

12-deoxyphorbol-13-(3e,5e-decadienoate)

Structural Information

Molecular Formula
C30H42O6
SMILES
CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
InChI
InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22+,23-,25-,28-,29+,30-/m1/s1
InChIKey
AZEXNJIEBDRVJS-OSHOESKRSA-N
Compound name
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

498.29813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.30541 212.7
[M+Na]+ 521.28735 219.3
[M-H]- 497.29085 215.3
[M+NH4]+ 516.33195 225.2
[M+K]+ 537.26129 215.3
[M+H-H2O]+ 481.29539 211.5
[M+HCOO]- 543.29633 218.0
[M+CH3COO]- 557.31198 238.0
[M+Na-2H]- 519.27280 211.5
[M]+ 498.29758 217.3
[M]- 498.29868 217.3
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.