CID 3005012

Nsc667733

Structural Information

Molecular Formula
C21H24N4O6S
SMILES
CC1=C(C(=S)N(C(=C1N=NC2=CC=C(C=C2)OC)C)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C#N
InChI
InChI=1S/C21H24N4O6S/c1-10-14(8-22)21(32)25(20-19(29)18(28)17(27)15(9-26)31-20)11(2)16(10)24-23-12-4-6-13(30-3)7-5-12/h4-7,15,17-20,26-29H,9H2,1-3H3/t15-,17+,18+,19-,20-/m1/s1
InChIKey
SLEOZLDFZRWZEA-DABHTEOTSA-N
Compound name
5-[(4-methoxyphenyl)diazenyl]-4,6-dimethyl-2-sulfanylidene-1-[(2R,3R,4S,5R,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

460.14166 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14894 212.8
[M+Na]+ 483.13088 221.6
[M-H]- 459.13438 218.2
[M+NH4]+ 478.17548 217.0
[M+K]+ 499.10482 217.6
[M+H-H2O]+ 443.13892 197.2
[M+HCOO]- 505.13986 221.5
[M+CH3COO]- 519.15551 244.2
[M+Na-2H]- 481.11633 209.0
[M]+ 460.14111 210.7
[M]- 460.14221 210.7
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.