CID 495685

Nsc666327

Structural Information

Molecular Formula
C31H30N2O9S
SMILES
CC1=CC(=C(C(=S)N1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C31H30N2O9S/c1-16-13-24(23-12-8-10-21-9-6-7-11-22(21)23)25(14-32)31(43)33(16)30-29(41-20(5)37)28(40-19(4)36)27(39-18(3)35)26(42-30)15-38-17(2)34/h6-13,26-30H,15H2,1-5H3/t26-,27-,28-,29-,30-/m0/s1
InChIKey
YMQCDFCMEHIOAW-IIZANFQQSA-N
Compound name
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-cyano-6-methyl-4-naphthalen-1-yl-2-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1672 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.17448 244.7
[M+Na]+ 629.15642 251.3
[M-H]- 605.15992 251.5
[M+NH4]+ 624.20102 244.8
[M+K]+ 645.13036 248.3
[M+H-H2O]+ 589.16446 228.2
[M+HCOO]- 651.16540 248.4
[M+CH3COO]- 665.18105 266.6
[M+Na-2H]- 627.14187 237.5
[M]+ 606.16665 248.0
[M]- 606.16775 248.0
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.