CID 54691144

Schembl7355249

Structural Information

Molecular Formula
C21H26O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3=C(C(CCCCC3)C)OC2=O)O
InChI
InChI=1S/C21H26O3/c1-3-16(15-11-7-5-8-12-15)18-19(22)17-13-9-4-6-10-14(2)20(17)24-21(18)23/h5,7-8,11-12,14,16,22H,3-4,6,9-10,13H2,1-2H3
InChIKey
YIRQRDQKDCIZGA-UHFFFAOYSA-N
Compound name
4-hydroxy-10-methyl-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

326.1882 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 170.4
[M+Na]+ 349.17742 174.7
[M-H]- 325.18092 173.5
[M+NH4]+ 344.22202 176.4
[M+K]+ 365.15136 173.9
[M+H-H2O]+ 309.18546 165.8
[M+HCOO]- 371.18640 177.3
[M+CH3COO]- 385.20205 174.1
[M+Na-2H]- 347.16287 168.7
[M]+ 326.18765 169.9
[M]- 326.18875 169.9
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