CID 16662132

956139-21-2

Structural Information

Molecular Formula
C37H37ClN5O5P
SMILES
CN(C)P(=O)(OC[C@@H]1CN(C[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)Cl
InChI
InChI=1S/C37H37ClN5O5P/c1-41(2)49(38,46)47-27-32-25-42(26-34(48-32)43-24-23-33(40-36(43)45)39-35(44)28-15-7-3-8-16-28)37(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-24,32,34H,25-27H2,1-2H3,(H,39,40,44,45)/t32-,34+,49?/m0/s1
InChIKey
RCQVHNTXMQCQLT-AUIRFOQBSA-N
Compound name
N-[1-[(2R,6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

697.2221 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.22938 260.8
[M+Na]+ 720.21132 275.2
[M+NH4]+ 715.25592 263.7
[M+K]+ 736.18526 268.0
[M-H]- 696.21482 271.7
[M+Na-2H]- 718.19677 272.8
[M]+ 697.22155 266.2
[M]- 697.22265 266.2
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