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

literature stripe

Patent stripe

patents stripe