CID 393717

Nsc696235

Structural Information

Molecular Formula
C43H49N4O19PS
SMILES
CC(=O)OCC1C(C(C(C(O1)OCCCOP(=S)(OCCC#N)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C43H49N4O19PS/c1-25(48)56-23-31-34(60-26(2)49)36(61-27(3)50)38(62-28(4)51)42(64-31)55-20-12-22-58-67(68,57-21-11-18-44)59-24-32-35(65-40(52)29-13-7-5-8-14-29)37(66-41(53)30-15-9-6-10-16-30)39(63-32)47-19-17-33(45)46-43(47)54/h5-10,13-17,19,31-32,34-39,42H,11-12,20-24H2,1-4H3,(H2,45,46,54)
InChIKey
DBFSYRXOCMSEEQ-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]phosphinothioyl]oxymethyl]oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.24493 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.25221 305.8
[M+Na]+ 1011.2341 308.0
[M-H]- 987.23765 303.1
[M+NH4]+ 1006.2788 306.1
[M+K]+ 1027.2081 297.0
[M+H-H2O]+ 971.24219 289.8
[M+HCOO]- 1033.2431 306.4
[M+CH3COO]- 1047.2588 308.4
[M+Na-2H]- 1009.2196 319.4
[M]+ 988.24438 322.6
[M]- 988.24548 322.6
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.