CID 495767

Nsc667555

Structural Information

Molecular Formula
C29H29ClN2O10S
SMILES
CC1=C(C(=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=C(C=C3)Cl)C(=O)C
InChI
InChI=1S/C29H29ClN2O10S/c1-13-23(14(2)33)24(19-7-9-20(30)10-8-19)21(11-31)29(43)32(13)28-27(41-18(6)37)26(40-17(5)36)25(39-16(4)35)22(42-28)12-38-15(3)34/h7-10,22,25-28H,12H2,1-6H3/t22-,25-,26-,27-,28-/m1/s1
InChIKey
WFULAAMKZCMBHY-DVVXUNHVSA-N
Compound name
[(2R,3R,4R,5R,6R)-6-[3-acetyl-4-(4-chlorophenyl)-5-cyano-2-methyl-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

632.12317 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.13045 237.1
[M+Na]+ 655.11239 244.2
[M-H]- 631.11589 244.5
[M+NH4]+ 650.15699 236.9
[M+K]+ 671.08633 242.9
[M+H-H2O]+ 615.12043 222.9
[M+HCOO]- 677.12137 238.1
[M+CH3COO]- 691.13702 269.6
[M+Na-2H]- 653.09784 227.8
[M]+ 632.12262 244.2
[M]- 632.12372 244.2
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.