CID 385438

Nsc676620

Structural Information

Molecular Formula
C17H22N2O5S
SMILES
C1CCC2=C(CC1)N(C(=S)C(=C2)C#N)C3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C17H22N2O5S/c18-7-10-6-9-4-2-1-3-5-11(9)19(17(10)25)16-15(23)14(22)13(21)12(8-20)24-16/h6,12-16,20-23H,1-5,8H2
InChIKey
WHZHBDCMWKMMOX-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.12494 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13222 185.3
[M+Na]+ 389.11416 191.6
[M-H]- 365.11766 187.3
[M+NH4]+ 384.15876 192.8
[M+K]+ 405.08810 191.3
[M+H-H2O]+ 349.12220 173.2
[M+HCOO]- 411.12314 187.5
[M+CH3COO]- 425.13879 191.0
[M+Na-2H]- 387.09961 182.5
[M]+ 366.12439 175.5
[M]- 366.12549 175.5
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.