CID 54691150

Schembl7358798

Structural Information

Molecular Formula
C26H34O3
SMILES
CC(C)CCC1CCCCCC2=C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C26H34O3/c1-17(2)13-14-20-11-7-4-8-12-21-24(27)23(26(28)29-25(20)21)22(19-15-16-19)18-9-5-3-6-10-18/h3,5-6,9-10,17,19-20,22,27H,4,7-8,11-16H2,1-2H3
InChIKey
FMSWZQCGWQFVDA-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-(3-methylbutyl)-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

394.2508 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25808 166.1
[M+Na]+ 417.24002 170.1
[M-H]- 393.24352 170.3
[M+NH4]+ 412.28462 169.0
[M+K]+ 433.21396 169.2
[M+H-H2O]+ 377.24806 161.6
[M+HCOO]- 439.24900 172.4
[M+CH3COO]- 453.26465 169.5
[M+Na-2H]- 415.22547 164.2
[M]+ 394.25025 166.8
[M]- 394.25135 166.8
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