CID 5281391

Phorbol 12-tiglate 13-decanoate

Structural Information

Molecular Formula
C35H52O8
SMILES
CCCCCCCCCC(=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/C)/C)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
InChIKey
QWYNFKKVBDGBLL-KFWZAFQTSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

140
Patents

600.3662 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.37348 231.5
[M+Na]+ 623.35542 235.6
[M-H]- 599.35892 233.2
[M+NH4]+ 618.40002 240.1
[M+K]+ 639.32936 234.1
[M+H-H2O]+ 583.36346 231.6
[M+HCOO]- 645.36440 233.6
[M+CH3COO]- 659.38005 257.1
[M+Na-2H]- 621.34087 227.5
[M]+ 600.36565 239.8
[M]- 600.36675 239.8
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.