CID 495766

Nsc667550

Structural Information

Molecular Formula
C27H26N2O7S
SMILES
CC(=O)C1=C(N(C(=S)C(=C1C2=CC=C(C=C2)OC)C#N)[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C27H26N2O7S/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/h3-11,19,23-26,30,32-34H,13H2,1-2H3/t19-,23-,24-,25-,26-/m1/s1
InChIKey
QVTGJGCRDSYEJT-LFCPLDRDSA-N
Compound name
5-acetyl-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.14606 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.15334 230.1
[M+Na]+ 545.13528 238.3
[M-H]- 521.13878 235.3
[M+NH4]+ 540.17988 230.6
[M+K]+ 561.10922 232.2
[M+H-H2O]+ 505.14332 214.2
[M+HCOO]- 567.14426 233.2
[M+CH3COO]- 581.15991 246.7
[M+Na-2H]- 543.12073 223.3
[M]+ 522.14551 226.4
[M]- 522.14661 226.4
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.