PubChemLite - Einecs 245-814-9 (C30H30N2O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)O

InChI

InChI=1S/C30H30N2O7/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(33)18-28(39-26)32-17-16-27(34)31-29(32)35/h3-17,25-26,28,33H,18-19H2,1-2H3,(H,31,34,35)/t25-,26+,28+/m0/s1

InChIKey

BYGKUWPLEGHFKX-ZRRKCSAHSA-N

Compound name

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-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]+	531.21258	225.5
[M+Na]+	553.19452	230.0
[M-H]-	529.19802	236.9
[M+NH4]+	548.23912	225.8
[M+K]+	569.16846	226.2
[M+H-H2O]+	513.20256	212.8
[M+HCOO]-	575.20350	238.6
[M+CH3COO]-	589.21915	240.8
[M+Na-2H]-	551.17997	224.5
[M]+	530.20475	227.6
[M]-	530.20585	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.21258

225.5

[M+Na]+

553.19452

230.0

[M-H]-

529.19802

236.9

[M+NH4]+

548.23912

225.8

[M+K]+

569.16846

226.2

[M+H-H2O]+

513.20256

212.8

[M+HCOO]-

575.20350

238.6

[M+CH3COO]-

589.21915

240.8

[M+Na-2H]-

551.17997

224.5

[M]+

530.20475

227.6

[M]-

530.20585

227.6

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

Einecs 245-814-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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