CID 495762

Nsc667532

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
C1CCC2=C(C1)C(=C(C(=S)N2[C@@H]3[C@H]([C@H](C([C@@H](O3)CO)O)O)O)C#N)C4=CC=CO4
InChI
InChI=1S/C20H22N2O6S/c21-8-11-15(13-6-3-7-27-13)10-4-1-2-5-12(10)22(20(11)29)19-18(26)17(25)16(24)14(9-23)28-19/h3,6-7,14,16-19,23-26H,1-2,4-5,9H2/t14-,16?,17-,18-,19-/m0/s1
InChIKey
RXCLXNSXZYZMNY-BPUSNVCBSA-N
Compound name
4-(furan-2-yl)-2-sulfanylidene-1-[(2S,3S,4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.11984 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 199.0
[M+Na]+ 441.10906 208.6
[M-H]- 417.11256 203.2
[M+NH4]+ 436.15366 205.6
[M+K]+ 457.08300 202.6
[M+H-H2O]+ 401.11710 186.5
[M+HCOO]- 463.11804 201.6
[M+CH3COO]- 477.13369 205.3
[M+Na-2H]- 439.09451 195.1
[M]+ 418.11929 193.5
[M]- 418.12039 193.5
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.