CID 9884612

Epirosmanol

Structural Information

Molecular Formula
C20H26O5
SMILES
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
InChI
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3
InChIKey
LCAZOMIGFDQMNC-UHFFFAOYSA-N
Compound name
3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

341
Patents

346.178 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 179.4
[M+Na]+ 369.16722 189.1
[M+NH4]+ 364.21182 189.4
[M+K]+ 385.14116 182.9
[M-H]- 345.17072 181.3
[M+Na-2H]- 367.15267 180.4
[M]+ 346.17745 181.5
[M]- 346.17855 181.5
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

patents stripe