PubChemLite - Trityl-epoxide-t (C29H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C3C(O3)[C@H](O2)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C29H26N2O5/c1-19-17-31(28(33)30-26(19)32)27-25-24(36-25)23(35-27)18-34-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23-25,27H,18H2,1H3,(H,30,32,33)/t23-,24?,25?,27-/m1/s1

InChIKey

QMSRJJMIGNGSTE-VRMZIKQFSA-N

Compound name

5-methyl-1-[(2R,4R)-4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-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]+	483.19145	213.6
[M+Na]+	505.17339	222.1
[M-H]-	481.17689	227.4
[M+NH4]+	500.21799	212.5
[M+K]+	521.14733	217.7
[M+H-H2O]+	465.18143	203.0
[M+HCOO]-	527.18237	227.9
[M+CH3COO]-	541.19802	221.2
[M+Na-2H]-	503.15884	215.2
[M]+	482.18362	218.2
[M]-	482.18472	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19145

213.6

[M+Na]+

505.17339

222.1

[M-H]-

481.17689

227.4

[M+NH4]+

500.21799

212.5

[M+K]+

521.14733

217.7

[M+H-H2O]+

465.18143

203.0

[M+HCOO]-

527.18237

227.9

[M+CH3COO]-

541.19802

221.2

[M+Na-2H]-

503.15884

215.2

[M]+

482.18362

218.2

[M]-

482.18472

218.2

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

Trityl-epoxide-t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe