PubChemLite - Bdbm195 (C30H35N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3CC3)CC4=CC=CC=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C30H35N3O4/c1-37-29-17-25(14-15-27(29)34)19-32-26(16-22-8-4-2-5-9-22)28(35)21-31(18-23-10-6-3-7-11-23)33(30(32)36)20-24-12-13-24/h2-11,14-15,17,24,26,28,34-35H,12-13,16,18-21H2,1H3/t26-,28-/m1/s1

InChIKey

ZXMNXYSILSXVSY-IXCJQBJRSA-N

Compound name

(5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-6-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)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]+	502.27004	225.1
[M+Na]+	524.25198	229.3
[M-H]-	500.25548	233.8
[M+NH4]+	519.29658	221.7
[M+K]+	540.22592	226.9
[M+H-H2O]+	484.26002	212.7
[M+HCOO]-	546.26096	236.6
[M+CH3COO]-	560.27661	229.2
[M+Na-2H]-	522.23743	220.8
[M]+	501.26221	223.0
[M]-	501.26331	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.27004

225.1

[M+Na]+

524.25198

229.3

[M-H]-

500.25548

233.8

[M+NH4]+

519.29658

221.7

[M+K]+

540.22592

226.9

[M+H-H2O]+

484.26002

212.7

[M+HCOO]-

546.26096

236.6

[M+CH3COO]-

560.27661

229.2

[M+Na-2H]-

522.23743

220.8

[M]+

501.26221

223.0

[M]-

501.26331

223.0

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

Bdbm195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe