CID 385432

Nsc676612

Structural Information

Molecular Formula
C23H26N2O9S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCC3)C=C(C2=S)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H26N2O9S/c1-11(26)30-10-18-19(31-12(2)27)20(32-13(3)28)21(33-14(4)29)22(34-18)25-17-7-5-6-15(17)8-16(9-24)23(25)35/h8,18-22H,5-7,10H2,1-4H3
InChIKey
XZBKWPMVJDJJJR-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-(3-cyano-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1359 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14318 214.8
[M+Na]+ 529.12512 221.6
[M-H]- 505.12862 219.9
[M+NH4]+ 524.16972 221.0
[M+K]+ 545.09906 220.1
[M+H-H2O]+ 489.13316 202.0
[M+HCOO]- 551.13410 219.9
[M+CH3COO]- 565.14975 247.0
[M+Na-2H]- 527.11057 208.0
[M]+ 506.13535 217.8
[M]- 506.13645 217.8
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.