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

literature stripe

Patent stripe

patents stripe