PubChemLite - Chembl371319 (C36H38FN3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCC4=CC=C(C=C4)F)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C36H38FN3O7/c1-46-33-19-26(10-15-30(33)41)21-38-29(18-25-6-4-3-5-7-25)32(43)23-39(35(44)17-12-24-8-13-28(37)14-9-24)40(36(38)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,41-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1

InChIKey

VUNIWYBIMROEOG-QLWXXVCSSA-N

Compound name

(5R,6R)-5-benzyl-1-[3-(4-fluorophenyl)propanoyl]-6-hydroxy-2,4-bis[(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]+	644.27668	260.5
[M+Na]+	666.25862	262.9
[M-H]-	642.26212	267.7
[M+NH4]+	661.30322	254.6
[M+K]+	682.23256	263.3
[M+H-H2O]+	626.26666	244.9
[M+HCOO]-	688.26760	266.9
[M+CH3COO]-	702.28325	262.8
[M+Na-2H]-	664.24407	252.1
[M]+	643.26885	258.1
[M]-	643.26995	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.27668

260.5

[M+Na]+

666.25862

262.9

[M-H]-

642.26212

267.7

[M+NH4]+

661.30322

254.6

[M+K]+

682.23256

263.3

[M+H-H2O]+

626.26666

244.9

[M+HCOO]-

688.26760

266.9

[M+CH3COO]-

702.28325

262.8

[M+Na-2H]-

664.24407

252.1

[M]+

643.26885

258.1

[M]-

643.26995

258.1

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

Chembl371319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe