CID 495686

Nsc666328

Structural Information

Molecular Formula
C26H28N2O10S
SMILES
CCC1=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=CO3
InChI
InChI=1S/C26H28N2O10S/c1-6-17-10-18(20-8-7-9-33-20)19(11-27)26(39)28(17)25-24(37-16(5)32)23(36-15(4)31)22(35-14(3)30)21(38-25)12-34-13(2)29/h7-10,21-25H,6,12H2,1-5H3/t21-,22-,23-,24-,25-/m0/s1
InChIKey
PBZNXGBNYLNFSO-KEOOTSPTSA-N
Compound name
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-cyano-6-ethyl-4-(furan-2-yl)-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1465 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.15378 228.2
[M+Na]+ 583.13572 235.0
[M-H]- 559.13922 236.0
[M+NH4]+ 578.18032 230.0
[M+K]+ 599.10966 235.1
[M+H-H2O]+ 543.14376 213.7
[M+HCOO]- 605.14470 234.5
[M+CH3COO]- 619.16035 256.5
[M+Na-2H]- 581.12117 220.0
[M]+ 560.14595 233.7
[M]- 560.14705 233.7
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.