PubChemLite - Schembl7405884 (C29H33N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=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/C29H33N3O5/c1-20(2)28(36)31-19-27(35)26(16-21-6-4-3-5-7-21)30(17-22-8-12-24(33)13-9-22)29(37)32(31)18-23-10-14-25(34)15-11-23/h3-15,20,26-27,33-35H,16-19H2,1-2H3/t26-,27-/m1/s1

InChIKey

JMGHBDCOUCUFKD-KAYWLYCHSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(2-methylpropanoyl)-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]+	504.24931	225.7
[M+Na]+	526.23125	228.3
[M-H]-	502.23475	231.3
[M+NH4]+	521.27585	225.5
[M+K]+	542.20519	228.1
[M+H-H2O]+	486.23929	213.3
[M+HCOO]-	548.24023	233.7
[M+CH3COO]-	562.25588	238.1
[M+Na-2H]-	524.21670	219.7
[M]+	503.24148	220.6
[M]-	503.24258	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.24931

225.7

[M+Na]+

526.23125

228.3

[M-H]-

502.23475

231.3

[M+NH4]+

521.27585

225.5

[M+K]+

542.20519

228.1

[M+H-H2O]+

486.23929

213.3

[M+HCOO]-

548.24023

233.7

[M+CH3COO]-

562.25588

238.1

[M+Na-2H]-

524.21670

219.7

[M]+

503.24148

220.6

[M]-

503.24258

220.6

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

Schembl7405884

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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