CID 65443

Tinabinol

Structural Information

Molecular Formula
C23H34O2S
SMILES
CCCCCC(C)C(C)C1=CC(=C2C3=C(C(OC2=C1)(C)C)SCCC3)O
InChI
InChI=1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3
InChIKey
YCNTYPIGYVTFBO-UHFFFAOYSA-N
Compound name
5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

476
Patents

374.22797 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.23525 190.5
[M+Na]+ 397.21719 194.9
[M-H]- 373.22069 193.4
[M+NH4]+ 392.26179 205.6
[M+K]+ 413.19113 191.1
[M+H-H2O]+ 357.22523 184.0
[M+HCOO]- 419.22617 196.4
[M+CH3COO]- 433.24182 220.5
[M+Na-2H]- 395.20264 189.5
[M]+ 374.22742 193.2
[M]- 374.22852 193.2
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