CID 381299

Nsc667736

Structural Information

Molecular Formula
C26H26N4O5S
SMILES
CC1=CC=C(C=C1)N=NC2=C(N(C(=S)C(=C2C)C#N)C3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C26H26N4O5S/c1-14-8-10-17(11-9-14)28-29-20-15(2)18(12-27)26(36)30(21(20)16-6-4-3-5-7-16)25-24(34)23(33)22(32)19(13-31)35-25/h3-11,19,22-25,31-34H,13H2,1-2H3
InChIKey
HTONCQGVDUPSAG-UHFFFAOYSA-N
Compound name
4-methyl-5-[(4-methylphenyl)diazenyl]-6-phenyl-2-sulfanylidene-1-[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

506.16238 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.16966 230.5
[M+Na]+ 529.15160 239.2
[M-H]- 505.15510 237.7
[M+NH4]+ 524.19620 232.4
[M+K]+ 545.12554 232.4
[M+H-H2O]+ 489.15964 213.5
[M+HCOO]- 551.16058 238.5
[M+CH3COO]- 565.17623 251.6
[M+Na-2H]- 527.13705 226.0
[M]+ 506.16183 226.1
[M]- 506.16293 226.1
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.