CID 3005863

Nsc678066

Structural Information

Molecular Formula
C28H28N4O10S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C(=C(C(=C(C2=S)C#N)C3=CC=C(C=C3)OC)C#N)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H28N4O10S/c1-13(33)38-12-21-23(39-14(2)34)24(40-15(3)35)25(41-16(4)36)27(42-21)32-26(31)19(10-29)22(20(11-30)28(32)43)17-6-8-18(37-5)9-7-17/h6-9,21,23-25,27H,12,31H2,1-5H3
InChIKey
FDFMLBCOUKQNGT-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[2-amino-3,5-dicyano-4-(4-methoxyphenyl)-6-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1526 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.15988 231.5
[M+Na]+ 635.14182 237.6
[M-H]- 611.14532 236.0
[M+NH4]+ 630.18642 230.4
[M+K]+ 651.11576 237.0
[M+H-H2O]+ 595.14986 213.7
[M+HCOO]- 657.15080 233.2
[M+CH3COO]- 671.16645 268.6
[M+Na-2H]- 633.12727 223.1
[M]+ 612.15205 228.9
[M]- 612.15315 228.9
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.