CID 16727487

Nsc667727

Structural Information

Molecular Formula
C34H34N4O9S
SMILES
CC1=CC=C(C=C1)N=NC2=C(N(C(=S)C(=C2C)C#N)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C34H34N4O9S/c1-18-12-14-25(15-13-18)36-37-28-19(2)26(16-35)34(48)38(29(28)24-10-8-7-9-11-24)33-32(46-23(6)42)31(45-22(5)41)30(44-21(4)40)27(47-33)17-43-20(3)39/h7-15,27,30-33H,17H2,1-6H3/t27-,30+,31+,32-,33-/m1/s1
InChIKey
IDZMRUFLQUNCKW-CQVIXTSXSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-methyl-3-[(4-methylphenyl)diazenyl]-2-phenyl-6-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.20465 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.21193 264.9
[M+Na]+ 697.19387 269.6
[M-H]- 673.19737 275.0
[M+NH4]+ 692.23847 261.6
[M+K]+ 713.16781 268.1
[M+H-H2O]+ 657.20191 245.8
[M+HCOO]- 719.20285 273.0
[M+CH3COO]- 733.21850 285.6
[M+Na-2H]- 695.17932 256.7
[M]+ 674.20410 268.6
[M]- 674.20520 268.6
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.