CID 3005329

Nsc691091

Structural Information

Molecular Formula
C23H26N4O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)NC(=S)NN2C(=O)C3=CC=CC=C3NC2=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H26N4O11S/c1-10(28)34-9-16-17(35-11(2)29)18(36-12(3)30)19(37-13(4)31)20(38-16)25-22(39)26-27-21(32)14-7-5-6-8-15(14)24-23(27)33/h5-8,16-20H,9H2,1-4H3,(H,24,33)(H2,25,26,39)/t16-,17-,18-,19+,20-/m1/s1
InChIKey
JPVGMGIERKZJJG-LTFPLMDUSA-N
Compound name
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[(2,4-dioxo-1H-quinazolin-3-yl)carbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.1319 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.13918 222.2
[M+Na]+ 589.12112 224.0
[M-H]- 565.12462 225.4
[M+NH4]+ 584.16572 221.4
[M+K]+ 605.09506 225.1
[M+H-H2O]+ 549.12916 212.8
[M+HCOO]- 611.13010 228.9
[M+CH3COO]- 625.14575 255.8
[M+Na-2H]- 587.10657 219.6
[M]+ 566.13135 229.6
[M]- 566.13245 229.6
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.