CID 11566989

F-15845

Structural Information

Molecular Formula
C20H25NO2S2
SMILES
C[C@@H](CN[C@@H]1COC2=CC=CC=C2SC1)CSC3=CC=CC=C3OC
InChI
InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m0/s1
InChIKey
HZQHAAFWVRDHMZ-JKSUJKDBSA-N
Compound name
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

67
Patents

375.13266 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.139936 187.8
[M+Na]+ 398.121878 189.6
[M-H]- 374.125384 194.6
[M+NH4]+ 393.166483 198.6
[M+K]+ 414.095818 190.2
[M+H-H2O]+ 358.129920 181.1
[M+HCOO]- 420.130861 195.9
[M+CH3COO]- 434.146511 195.3
[M+Na-2H]- 396.107326 188.0
[M]+ 375.13211142 187.0
[M]- 375.13320858 187.0
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