PubChemLite - 3'bznh2-5'(4meotrityl)dt (C37H37N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)OC)NCC6=CC=CC=C6

InChI

InChI=1S/C37H37N3O5/c1-26-24-40(36(42)39-35(26)41)34-22-32(38-23-27-12-6-3-7-13-27)33(45-34)25-44-37(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-20-31(43-2)21-19-30/h3-21,24,32-34,38H,22-23,25H2,1-2H3,(H,39,41,42)/t32-,33+,34+/m0/s1

InChIKey

PRNGFHPTRCDDRQ-LBFZIJHGSA-N

Compound name

1-[(2R,4S,5S)-4-(benzylamino)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

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]+	604.28058	245.9
[M+Na]+	626.26252	248.2
[M-H]-	602.26602	260.1
[M+NH4]+	621.30712	242.8
[M+K]+	642.23646	242.3
[M+H-H2O]+	586.27056	230.8
[M+HCOO]-	648.27150	259.4
[M+CH3COO]-	662.28715	249.9
[M+Na-2H]-	624.24797	244.1
[M]+	603.27275	245.4
[M]-	603.27385	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.28058

245.9

[M+Na]+

626.26252

248.2

[M-H]-

602.26602

260.1

[M+NH4]+

621.30712

242.8

[M+K]+

642.23646

242.3

[M+H-H2O]+

586.27056

230.8

[M+HCOO]-

648.27150

259.4

[M+CH3COO]-

662.28715

249.9

[M+Na-2H]-

624.24797

244.1

[M]+

603.27275

245.4

[M]-

603.27385

245.4

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

3'bznh2-5'(4meotrityl)dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe