CID 499944

12-o-decanoyl-13-o-(2-methylbutyryl)phorbo 20-acetate

Structural Information

Molecular Formula
C37H56O9
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)COC(=O)C)[C@H]4[C@@]1(C4(C)C)OC(=O)C(C)CC)O)C
InChI
InChI=1S/C37H56O9/c1-9-11-12-13-14-15-16-17-29(39)45-32-24(5)36(43)27(30-34(7,8)37(30,32)46-33(41)22(3)10-2)19-26(21-44-25(6)38)20-35(42)28(36)18-23(4)31(35)40/h18-19,22,24,27-28,30,32,42-43H,9-17,20-21H2,1-8H3/t22?,24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKey
CRKVNSHPLZKJIS-UAODBYQISA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

644.39246 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.39974 239.7
[M+Na]+ 667.38168 242.8
[M-H]- 643.38518 242.0
[M+NH4]+ 662.42628 247.1
[M+K]+ 683.35562 243.1
[M+H-H2O]+ 627.38972 239.9
[M+HCOO]- 689.39066 241.7
[M+CH3COO]- 703.40631 266.1
[M+Na-2H]- 665.36713 234.9
[M]+ 644.39191 250.9
[M]- 644.39301 250.9
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.