CID 16078252

Desoxygambogenin

Structural Information

Molecular Formula
C38H48O6
SMILES
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@H]4CC5[C@]3(O2)[C@@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)/C)C
InChI
InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29?,37+,38-/m0/s1
InChIKey
BYSLEZZCJZXNQG-OWATVDOJSA-N
Compound name
(2R,13R,15S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

600.3451 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.35238 245.2
[M+Na]+ 623.33432 247.0
[M-H]- 599.33782 243.5
[M+NH4]+ 618.37892 257.1
[M+K]+ 639.30826 242.4
[M+H-H2O]+ 583.34236 238.1
[M+HCOO]- 645.34330 239.4
[M+CH3COO]- 659.35895 270.3
[M+Na-2H]- 621.31977 239.9
[M]+ 600.34455 251.5
[M]- 600.34565 251.5
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

No patent data available for this compound.