CID 471732

[(2r,3r,4s,5s,6r)-3,4,5-triacetoxy-6-[3-cyano-4-(4-methoxyphenyl)-2-thioxo-5h-indeno[1,2-b]pyridin-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C34H32N2O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)N2C3=C(CC4=CC=CC=C43)C(=C(C2=S)C#N)C5=CC=C(C=C5)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H32N2O10S/c1-17(37)42-16-27-30(43-18(2)38)31(44-19(3)39)32(45-20(4)40)33(46-27)36-29-24-9-7-6-8-22(24)14-25(29)28(26(15-35)34(36)47)21-10-12-23(41-5)13-11-21/h6-13,27,30-33H,14,16H2,1-5H3/t27-,30-,31+,32+,33-/m1/s1
InChIKey
IVGPSCKEUNWSRS-OSLHAYNWSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-2-sulfanylidene-5H-indeno[1,2-b]pyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.1778 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.18508 258.6
[M+Na]+ 683.16702 265.2
[M-H]- 659.17052 266.0
[M+NH4]+ 678.21162 259.0
[M+K]+ 699.14096 261.7
[M+H-H2O]+ 643.17506 243.6
[M+HCOO]- 705.17600 261.7
[M+CH3COO]- 719.19165 275.0
[M+Na-2H]- 681.15247 250.5
[M]+ 660.17725 264.0
[M]- 660.17835 264.0
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.