CID 476549

12-o-(2-methylbutyroyl)phorbol-13-dodecanoate

Structural Information

Molecular Formula
C37H58O8
SMILES
CCCCCCCCCCCC(=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)CC)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKey
HNUDFMQYCDPTHE-QPUDZDCCSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

630.41315 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.42043 239.1
[M+Na]+ 653.40237 242.0
[M-H]- 629.40587 240.2
[M+NH4]+ 648.44697 246.5
[M+K]+ 669.37631 240.8
[M+H-H2O]+ 613.41041 238.8
[M+HCOO]- 675.41135 240.3
[M+CH3COO]- 689.42700 262.9
[M+Na-2H]- 651.38782 234.3
[M]+ 630.41260 248.6
[M]- 630.41370 248.6
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.