CID 500452

Deoxyphorbol

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)CO)C)O)O)O
InChI
InChI=1S/C20H28O5/c1-9-5-13-12(15(9)22)6-11(8-21)7-14-16-18(3,4)20(16,25)17(23)10(2)19(13,14)24/h5,7,10,12-14,16-17,21,23-25H,6,8H2,1-4H3/t10-,12-,13-,14+,16-,17-,19+,20-/m1/s1
InChIKey
RTJAYUGZUOLFMY-YLKPGCRESA-N
Compound name
(1R,2R,6R,10S,11R,13S,14R,15R)-1,13,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

348.19366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 174.3
[M+Na]+ 371.18288 184.1
[M-H]- 347.18638 177.8
[M+NH4]+ 366.22748 190.6
[M+K]+ 387.15682 181.0
[M+H-H2O]+ 331.19092 173.7
[M+HCOO]- 393.19186 182.1
[M+CH3COO]- 407.20751 212.5
[M+Na-2H]- 369.16833 176.0
[M]+ 348.19311 175.6
[M]- 348.19421 175.6
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.