CID 3005436

Nsc700064

Structural Information

Molecular Formula
C31H31ClN4O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)NC2=NC(=CC(=N2)C3=C(C=CC(=C3)Cl)O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H31ClN4O10S/c1-15(37)42-14-25-26(43-16(2)38)27(44-17(3)39)28(45-18(4)40)29(46-25)35-31(47)36-30-33-22(19-8-6-5-7-9-19)13-23(34-30)21-12-20(32)10-11-24(21)41/h5-13,25-29,41H,14H2,1-4H3,(H2,33,34,35,36,47)/t25-,26-,27+,28-,29-/m1/s1
InChIKey
DKWHAHCZIHMGGC-XYPQWYOHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(5-chloro-2-hydroxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.14496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.15224 251.1
[M+Na]+ 709.13418 251.7
[M-H]- 685.13768 259.9
[M+NH4]+ 704.17878 245.1
[M+K]+ 725.10812 251.6
[M+H-H2O]+ 669.14222 240.0
[M+HCOO]- 731.14316 253.6
[M+CH3COO]- 745.15881 275.7
[M+Na-2H]- 707.11963 245.8
[M]+ 686.14441 260.1
[M]- 686.14551 260.1
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.