CID 385427

Nsc676607

Structural Information

Molecular Formula
C27H28N2O7S
SMILES
CC(=O)C1=C(N(C(=C(C1C2=CC=C(C=C2)OC)C#N)S)C3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C27H28N2O7S/c1-14(31)20-21(15-8-10-17(35-2)11-9-15)18(12-28)27(37)29(22(20)16-6-4-3-5-7-16)26-25(34)24(33)23(32)19(13-30)36-26/h3-11,19,21,23-26,30,32-34,37H,13H2,1-2H3
InChIKey
NCJDOAWFILBTLX-UHFFFAOYSA-N
Compound name
5-acetyl-4-(4-methoxyphenyl)-6-phenyl-2-sulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.16174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.16902 228.4
[M+Na]+ 547.15096 235.6
[M-H]- 523.15446 233.3
[M+NH4]+ 542.19556 228.9
[M+K]+ 563.12490 230.2
[M+H-H2O]+ 507.15900 212.7
[M+HCOO]- 569.15994 230.2
[M+CH3COO]- 583.17559 247.5
[M+Na-2H]- 545.13641 221.2
[M]+ 524.16119 224.3
[M]- 524.16229 224.3
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.