CID 131752525

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

Structural Information

Molecular Formula
C24H28O4
SMILES
CC1=CC(=O)C2C(CCCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C
InChI
InChI=1S/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3
InChIKey
CKZQOSCRZFMJSZ-UHFFFAOYSA-N
Compound name
7-[(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

0
Patents

380.19876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.206036 190.5
[M+Na]+ 403.187978 199.2
[M-H]- 379.191484 199.4
[M+NH4]+ 398.232583 207.3
[M+K]+ 419.161918 195.8
[M+H-H2O]+ 363.196020 181.2
[M+HCOO]- 425.196961 204.9
[M+CH3COO]- 439.212611 222.2
[M+Na-2H]- 401.173426 194.1
[M]+ 380.19821142 192.5
[M]- 380.19930858 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.