CID 3725594

(3'x,5'a,9'x,10'b)-o-(3-hydroxy-6-oxo-7-drimen-11-yl)umbelliferone

Structural Information

Molecular Formula
C24H28O5
SMILES
CC1=CC(=O)C2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C
InChI
InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3
InChIKey
HIQLOIOGTRDMIW-UHFFFAOYSA-N
Compound name
7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.19366 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20094 193.4
[M+Na]+ 419.18288 207.8
[M+NH4]+ 414.22748 203.8
[M+K]+ 435.15682 196.6
[M-H]- 395.18638 199.1
[M+Na-2H]- 417.16833 199.9
[M]+ 396.19311 197.6
[M]- 396.19421 197.6
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

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