CID 6451043

13-o-acetylphorbol-20-(9z,12z)-octadecadienoate

Structural Information

Molecular Formula
C40H60O8
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)C
InChI
InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
InChIKey
YSXDURFMHDUCMP-BQXPDDNPSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

668.42883 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.43611 249.8
[M+Na]+ 691.41805 252.4
[M-H]- 667.42155 250.4
[M+NH4]+ 686.46265 255.8
[M+K]+ 707.39199 249.0
[M+H-H2O]+ 651.42609 248.8
[M+HCOO]- 713.42703 251.3
[M+CH3COO]- 727.44268 267.4
[M+Na-2H]- 689.40350 244.6
[M]+ 668.42828 259.2
[M]- 668.42938 259.2
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.