PubChemLite - Schembl7406070 (C28H31N3O6)

Structural Information

Molecular Formula

SMILES

COCC(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O

InChI

InChI=1S/C28H31N3O6/c1-37-19-27(35)30-18-26(34)25(15-20-5-3-2-4-6-20)29(16-21-7-11-23(32)12-8-21)28(36)31(30)17-22-9-13-24(33)14-10-22/h2-14,25-26,32-34H,15-19H2,1H3/t25-,26-/m1/s1

InChIKey

KWNOUBINMMXPJC-CLJLJLNGSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(2-methoxyacetyl)-1,2,4-triazepan-3-one

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]+	506.22856	225.6
[M+Na]+	528.21050	228.5
[M-H]-	504.21400	231.2
[M+NH4]+	523.25510	225.3
[M+K]+	544.18444	228.7
[M+H-H2O]+	488.21854	212.8
[M+HCOO]-	550.21948	234.9
[M+CH3COO]-	564.23513	236.7
[M+Na-2H]-	526.19595	221.1
[M]+	505.22073	221.9
[M]-	505.22183	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.22856

225.6

[M+Na]+

528.21050

228.5

[M-H]-

504.21400

231.2

[M+NH4]+

523.25510

225.3

[M+K]+

544.18444

228.7

[M+H-H2O]+

488.21854

212.8

[M+HCOO]-

550.21948

234.9

[M+CH3COO]-

564.23513

236.7

[M+Na-2H]-

526.19595

221.1

[M]+

505.22073

221.9

[M]-

505.22183

221.9

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

Schembl7406070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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