CID 54691114

Schembl6175505

Structural Information

Molecular Formula
C26H28O3
SMILES
C=CC(C1=CC=CC=C1)C2=C(CC3(CCCCC3CC4=CC=CC=C4)OC2=O)O
InChI
InChI=1S/C26H28O3/c1-2-22(20-13-7-4-8-14-20)24-23(27)18-26(29-25(24)28)16-10-9-15-21(26)17-19-11-5-3-6-12-19/h2-8,11-14,21-22,27H,1,9-10,15-18H2
InChIKey
IPCHSPRSFJYSRY-UHFFFAOYSA-N
Compound name
11-benzyl-4-hydroxy-3-(1-phenylprop-2-enyl)-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

388.20386 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21114 197.5
[M+Na]+ 411.19308 200.5
[M-H]- 387.19658 206.8
[M+NH4]+ 406.23768 207.9
[M+K]+ 427.16702 195.4
[M+H-H2O]+ 371.20112 187.0
[M+HCOO]- 433.20206 210.5
[M+CH3COO]- 447.21771 205.0
[M+Na-2H]- 409.17853 197.2
[M]+ 388.20331 191.2
[M]- 388.20441 191.2
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