CID 385435

Nsc676616

Structural Information

Molecular Formula
C18H24N2O5S
SMILES
C1CCCC2=C(CC1)C=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C18H24N2O5S/c19-8-11-7-10-5-3-1-2-4-6-12(10)20(18(11)26)17-16(24)15(23)14(22)13(9-21)25-17/h7,13-17,21-24H,1-6,9H2
InChIKey
UKPICPQZFRGKQT-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14788 172.5
[M+Na]+ 403.12982 177.6
[M-H]- 379.13332 173.1
[M+NH4]+ 398.17442 176.1
[M+K]+ 419.10376 175.7
[M+H-H2O]+ 363.13786 166.0
[M+HCOO]- 425.13880 173.2
[M+CH3COO]- 439.15445 174.4
[M+Na-2H]- 401.11527 169.1
[M]+ 380.14005 168.8
[M]- 380.14115 168.8
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.