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

literature stripe

Patent stripe

patents stripe