CID 439882

Phorbol 13-butanoate

Structural Information

Molecular Formula
C24H34O7
SMILES
CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1
InChIKey
FZXHDWWEDNRATG-JUDMOCROSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

141
Patents

434.23044 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23772 187.5
[M+Na]+ 457.21966 194.7
[M+NH4]+ 452.26426 197.2
[M+K]+ 473.19360 189.5
[M-H]- 433.22316 192.5
[M+Na-2H]- 455.20511 192.0
[M]+ 434.22989 191.4
[M]- 434.23099 191.4
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