CID 3693531

(3'alpha,5'alpha,9'xi,10'beta)-o-(3-hydroxy-7-drimen-11-yl)umbelliferone

Structural Information

Molecular Formula
C24H30O4
SMILES
CC1=CCC2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C
InChI
InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3
InChIKey
MCTDXPDDZLFJHR-UHFFFAOYSA-N
Compound name
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

382.21442 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22170 192.0
[M+Na]+ 405.20364 206.5
[M+NH4]+ 400.24824 203.2
[M+K]+ 421.17758 194.6
[M-H]- 381.20714 198.4
[M+Na-2H]- 403.18909 199.1
[M]+ 382.21387 196.4
[M]- 382.21497 196.4
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