CID 495764

Nsc667541

Structural Information

Molecular Formula
C23H28N2O9S
SMILES
CC1=C(N(C(=S)C(=C1C)C#N)[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
InChI
InChI=1S/C23H28N2O9S/c1-10-11(2)17(8-24)23(35)25(12(10)3)22-21(33-16(7)29)20(32-15(6)28)19(31-14(5)27)18(34-22)9-30-13(4)26/h18-22H,9H2,1-7H3/t18-,19-,20-,21-,22-/m1/s1
InChIKey
BRAOXIPLUVPZOV-ZGJYDULXSA-N
Compound name
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(5-cyano-2,3,4-trimethyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.15155 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.15883 209.9
[M+Na]+ 531.14077 217.3
[M-H]- 507.14427 215.1
[M+NH4]+ 526.18537 214.1
[M+K]+ 547.11471 217.7
[M+H-H2O]+ 491.14881 195.9
[M+HCOO]- 553.14975 215.9
[M+CH3COO]- 567.16540 251.3
[M+Na-2H]- 529.12622 202.1
[M]+ 508.15100 215.0
[M]- 508.15210 215.0
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.