CID 10735190

14-deoxycoleon u

Structural Information

Molecular Formula
C20H26O4
SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O)O
InChI
InChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1
InChIKey
QDFALZMZLBCVCD-HXUWFJFHSA-N
Compound name
(4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

8
Patents

330.1831 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 176.5
[M+Na]+ 353.17232 185.7
[M-H]- 329.17582 178.4
[M+NH4]+ 348.21692 195.6
[M+K]+ 369.14626 181.2
[M+H-H2O]+ 313.18036 171.9
[M+HCOO]- 375.18130 187.6
[M+CH3COO]- 389.19695 209.9
[M+Na-2H]- 351.15777 177.9
[M]+ 330.18255 176.2
[M]- 330.18365 176.2
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