CID 495768

Nsc667558

Structural Information

Molecular Formula
C35H34N2O11S
SMILES
CC(=O)C1=C(N(C(=S)C(=C1C2=CC=C(C=C2)OC)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/C35H34N2O11S/c1-18(38)28-29(23-12-14-25(43-6)15-13-23)26(16-36)35(49)37(30(28)24-10-8-7-9-11-24)34-33(47-22(5)42)32(46-21(4)41)31(45-20(3)40)27(48-34)17-44-19(2)39/h7-15,27,31-34H,17H2,1-6H3/t27-,31-,32-,33-,34-/m1/s1
InChIKey
ZDMGDIIPXKOGTF-APRZSSTLSA-N
Compound name
[(2R,3R,4R,5R,6R)-6-[3-acetyl-5-cyano-4-(4-methoxyphenyl)-2-phenyl-6-sulfanylidenepyridin-1-yl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.18835 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.19563 260.5
[M+Na]+ 713.17757 264.8
[M-H]- 689.18107 268.7
[M+NH4]+ 708.22217 255.8
[M+K]+ 729.15151 264.1
[M+H-H2O]+ 673.18561 242.7
[M+HCOO]- 735.18655 263.9
[M+CH3COO]- 749.20220 280.4
[M+Na-2H]- 711.16302 250.5
[M]+ 690.18780 265.0
[M]- 690.18890 265.0
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.