CID 3073136

146772-42-1

Structural Information

Molecular Formula
C32H38N2O3S2
SMILES
CN(C)CCCOC1=CC=CC=C1CC(=O)N2C[C@@H]3[C@H](C2)OCCC3(SC4=CC=CC=C4)SC5=CC=CC=C5
InChI
InChI=1S/C32H38N2O3S2/c1-33(2)19-11-20-36-29-17-10-9-12-25(29)22-31(35)34-23-28-30(24-34)37-21-18-32(28,38-26-13-5-3-6-14-26)39-27-15-7-4-8-16-27/h3-10,12-17,28,30H,11,18-24H2,1-2H3/t28-,30+/m1/s1
InChIKey
NZFGUZUHHVDWRK-DGPALRBDSA-N
Compound name
1-[(4aR,7aR)-4,4-bis(phenylsulfanyl)-2,3,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-2-[2-[3-(dimethylamino)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.23236 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.23964 232.6
[M+Na]+ 585.22158 234.5
[M-H]- 561.22508 243.3
[M+NH4]+ 580.26618 239.0
[M+K]+ 601.19552 229.7
[M+H-H2O]+ 545.22962 222.6
[M+HCOO]- 607.23056 238.1
[M+CH3COO]- 621.24621 237.5
[M+Na-2H]- 583.20703 229.9
[M]+ 562.23181 235.8
[M]- 562.23291 235.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.