CID 42630121

Act-281959

Structural Information

Molecular Formula
C38H55N6O14P
SMILES
CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC
InChI
InChI=1S/C38H55N6O14P/c1-7-8-20-52-36(47)43-18-16-42(17-19-43)35(46)31(23-59(50,55-24-53-37(48)57-26(2)3)56-25-54-38(49)58-27(4)5)40-34(45)30-21-32(44-15-14-29(22-44)51-6)41-33(39-30)28-12-10-9-11-13-28/h9-13,21,26-27,29,31H,7-8,14-20,22-25H2,1-6H3,(H,40,45)/t29-,31-/m0/s1
InChIKey
ZDPYSJCPGHHDID-SMCANUKXSA-N
Compound name
butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

850.3514 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.35868 279.6
[M+Na]+ 873.34062 285.6
[M+NH4]+ 868.38522 283.2
[M+K]+ 889.31456 281.7
[M-H]- 849.34412 277.9
[M+Na-2H]- 871.32607 292.4
[M]+ 850.35085 281.8
[M]- 850.35195 281.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe