CID 3005011

Nsc667722

Structural Information

Molecular Formula
C28H30N4O9S
SMILES
CC1=C(C(=S)N(C(=C1N=NC2=CC=CC=C2)C)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N
InChI
InChI=1S/C28H30N4O9S/c1-14-21(12-29)28(42)32(15(2)23(14)31-30-20-10-8-7-9-11-20)27-26(40-19(6)36)25(39-18(5)35)24(38-17(4)34)22(41-27)13-37-16(3)33/h7-11,22,24-27H,13H2,1-6H3/t22-,24+,25+,26-,27-/m1/s1
InChIKey
YBULWSINJFBFMG-IJOLKFQISA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-cyano-2,4-dimethyl-3-phenyldiazenyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.17334 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.18062 241.6
[M+Na]+ 621.16256 247.1
[M-H]- 597.16606 250.2
[M+NH4]+ 616.20716 241.8
[M+K]+ 637.13650 246.9
[M+H-H2O]+ 581.17060 224.2
[M+HCOO]- 643.17154 250.9
[M+CH3COO]- 657.18719 272.9
[M+Na-2H]- 619.14801 234.8
[M]+ 598.17279 246.1
[M]- 598.17389 246.1
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.