CID 381281

Nsc667717

Structural Information

Molecular Formula
C30H32N2O10S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCC3)C(=C(C2=S)C#N)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H32N2O10S/c1-15(33)38-14-24-26(39-16(2)34)27(40-17(3)35)28(41-18(4)36)29(42-24)32-23-8-6-7-21(23)25(22(13-31)30(32)43)19-9-11-20(37-5)12-10-19/h9-12,24,26-29H,6-8,14H2,1-5H3
InChIKey
PPKPYPLEDJYQOA-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-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

612.1778 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.18508 242.6
[M+Na]+ 635.16702 248.4
[M-H]- 611.17052 249.7
[M+NH4]+ 630.21162 244.3
[M+K]+ 651.14096 246.4
[M+H-H2O]+ 595.17506 228.3
[M+HCOO]- 657.17600 246.5
[M+CH3COO]- 671.19165 266.0
[M+Na-2H]- 633.15247 233.9
[M]+ 612.17725 246.9
[M]- 612.17835 246.9
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.