CID 392458

Nsc692952

Structural Information

Molecular Formula
C22H26O5
SMILES
CC1=C(C(=O)C2=C(C1=O)C=CC3=C2C=C[C@@](O3)(C)CCCC(C)(C)O)OC
InChI
InChI=1S/C22H26O5/c1-13-18(23)15-7-8-16-14(17(15)19(24)20(13)26-5)9-12-22(4,27-16)11-6-10-21(2,3)25/h7-9,12,25H,6,10-11H2,1-5H3/t22-/m1/s1
InChIKey
QGHYTDUCXIGTPD-JOCHJYFZSA-N
Compound name
(3R)-3-(4-hydroxy-4-methylpentyl)-9-methoxy-3,8-dimethylbenzo[f]chromene-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.178 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.185276 187.7
[M+Na]+ 393.167218 196.7
[M-H]- 369.170724 192.6
[M+NH4]+ 388.211823 202.9
[M+K]+ 409.141158 194.1
[M+H-H2O]+ 353.175260 181.2
[M+HCOO]- 415.176201 201.6
[M+CH3COO]- 429.191851 220.2
[M+Na-2H]- 391.152666 192.4
[M]+ 370.17745142 193.7
[M]- 370.17854858 193.7
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

No patent data available for this compound.