PubChemLite - 956139-18-7 (C38H37ClN7O4P)

Structural Information

Molecular Formula

SMILES

CN(C)P(=O)(OC[C@@H]1CN(C[C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)Cl

InChI

InChI=1S/C38H37ClN7O4P/c1-44(2)51(39,48)49-25-32-23-45(38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)24-33(50-32)46-27-42-34-35(40-26-41-36(34)46)43-37(47)28-15-7-3-8-16-28/h3-22,26-27,32-33H,23-25H2,1-2H3,(H,40,41,43,47)/t32-,33+,51?/m0/s1

InChIKey

HRNHOEBQNIMEGD-RJFDGRJRSA-N

Compound name

N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	722.24062	254.4
[M+Na]+	744.22256	253.5
[M-H]-	720.22606	265.8
[M+NH4]+	739.26716	244.6
[M+K]+	760.19650	249.4
[M+H-H2O]+	704.23060	234.4
[M+HCOO]-	766.23154	262.6
[M+CH3COO]-	780.24719	255.2
[M+Na-2H]-	742.20801	254.0
[M]+	721.23279	254.5
[M]-	721.23389	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.24062

254.4

[M+Na]+

744.22256

253.5

[M-H]-

720.22606

265.8

[M+NH4]+

739.26716

244.6

[M+K]+

760.19650

249.4

[M+H-H2O]+

704.23060

234.4

[M+HCOO]-

766.23154

262.6

[M+CH3COO]-

780.24719

255.2

[M+Na-2H]-

742.20801

254.0

[M]+

721.23279

254.5

[M]-

721.23389

254.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

956139-18-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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