PubChemLite - 956139-16-5 (C36H32N6O3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](CN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)CO

InChI

InChI=1S/C36H32N6O3/c43-23-30-21-41(36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)22-31(45-30)42-25-39-32-33(37-24-38-34(32)42)40-35(44)26-13-5-1-6-14-26/h1-20,24-25,30-31,43H,21-23H2,(H,37,38,40,44)/t30-,31+/m0/s1

InChIKey

XFQQPEYYQOKYTE-IOWSJCHKSA-N

Compound name

N-[9-[(2R,6S)-6-(hydroxymethyl)-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]+	597.26088	235.5
[M+Na]+	619.24282	237.4
[M-H]-	595.24632	246.2
[M+NH4]+	614.28742	229.0
[M+K]+	635.21676	229.3
[M+H-H2O]+	579.25086	218.8
[M+HCOO]-	641.25180	243.3
[M+CH3COO]-	655.26745	237.9
[M+Na-2H]-	617.22827	237.5
[M]+	596.25305	231.1
[M]-	596.25415	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.26088

235.5

[M+Na]+

619.24282

237.4

[M-H]-

595.24632

246.2

[M+NH4]+

614.28742

229.0

[M+K]+

635.21676

229.3

[M+H-H2O]+

579.25086

218.8

[M+HCOO]-

641.25180

243.3

[M+CH3COO]-

655.26745

237.9

[M+Na-2H]-

617.22827

237.5

[M]+

596.25305

231.1

[M]-

596.25415

231.1

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

956139-16-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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