CID 499950

12-o-acetylphorbol 13-tetradecanoate

Structural Information

Molecular Formula
C36H56O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)44-36-30(33(36,5)6)27-20-26(22-37)21-34(41)28(19-23(2)31(34)40)35(27,42)24(3)32(36)43-25(4)38/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
InChIKey
ZMBSVENNGOCBTK-RGYGYFBISA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6812
References

5883
Patents

616.3975 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.40478 237.2
[M+Na]+ 639.38672 240.8
[M-H]- 615.39022 238.6
[M+NH4]+ 634.43132 245.2
[M+K]+ 655.36066 239.0
[M+H-H2O]+ 599.39476 236.4
[M+HCOO]- 661.39570 239.6
[M+CH3COO]- 675.41135 259.7
[M+Na-2H]- 637.37217 233.5
[M]+ 616.39695 246.9
[M]- 616.39805 246.9
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.