CID 474945

(s)-6,6,10,11-tetramethyl-4-propyl-6h,10h-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one

Structural Information

Molecular Formula
C22H24O4
SMILES
CCCC1=CC(=O)OC2=C3C=C([C@@H](OC3=C4C=CC(OC4=C12)(C)C)C)C
InChI
InChI=1S/C22H24O4/c1-6-7-14-11-17(23)25-20-16-10-12(2)13(3)24-19(16)15-8-9-22(4,5)26-21(15)18(14)20/h8-11,13H,6-7H2,1-5H3/t13-/m0/s1
InChIKey
HGJFRMZMMSTXGP-ZDUSSCGKSA-N
Compound name
(16S)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,17-hexaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

352.16745 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17473 185.2
[M+Na]+ 375.15667 196.7
[M-H]- 351.16017 194.2
[M+NH4]+ 370.20127 200.3
[M+K]+ 391.13061 195.6
[M+H-H2O]+ 335.16471 176.7
[M+HCOO]- 397.16565 199.3
[M+CH3COO]- 411.18130 197.1
[M+Na-2H]- 373.14212 191.4
[M]+ 352.16690 192.5
[M]- 352.16800 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

patents stripe