PubChemLite - Schembl7403044 (C29H34N4O5)

Structural Information

Molecular Formula

SMILES

CN(C)CC(=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/C29H34N4O5/c1-30(2)20-28(37)32-19-27(36)26(16-21-6-4-3-5-7-21)31(17-22-8-12-24(34)13-9-22)29(38)33(32)18-23-10-14-25(35)15-11-23/h3-15,26-27,34-36H,16-20H2,1-2H3/t26-,27-/m1/s1

InChIKey

SRCQCSNXSNGMCO-KAYWLYCHSA-N

Compound name

(5R,6R)-5-benzyl-1-[2-(dimethylamino)acetyl]-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-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]+	519.26018	229.9
[M+Na]+	541.24212	232.0
[M-H]-	517.24562	236.7
[M+NH4]+	536.28672	229.4
[M+K]+	557.21606	232.8
[M+H-H2O]+	501.25016	216.7
[M+HCOO]-	563.25110	240.3
[M+CH3COO]-	577.26675	245.1
[M+Na-2H]-	539.22757	225.0
[M]+	518.25235	225.9
[M]-	518.25345	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.26018

229.9

[M+Na]+

541.24212

232.0

[M-H]-

517.24562

236.7

[M+NH4]+

536.28672

229.4

[M+K]+

557.21606

232.8

[M+H-H2O]+

501.25016

216.7

[M+HCOO]-

563.25110

240.3

[M+CH3COO]-

577.26675

245.1

[M+Na-2H]-

539.22757

225.0

[M]+

518.25235

225.9

[M]-

518.25345

225.9

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

Schembl7403044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe