CID 5459101

Sambucinol

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C
InChI
InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1
InChIKey
GFLMBFRNOPTZDK-CMBQYIQPSA-N
Compound name
(1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

54
Patents

266.1518 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.159076 156.2
[M+Na]+ 289.141018 166.0
[M-H]- 265.144524 160.1
[M+NH4]+ 284.185623 185.4
[M+K]+ 305.114958 163.2
[M+H-H2O]+ 249.149060 155.2
[M+HCOO]- 311.150001 168.8
[M+CH3COO]- 325.165651 168.8
[M+Na-2H]- 287.126466 162.4
[M]+ 266.15125142 159.8
[M]- 266.15234858 159.8
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