PubChemLite - Chembl371090 (C35H38N4O7)

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=CN=CC=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C35H38N4O7/c1-45-32-18-26(10-13-29(32)40)21-37-28(17-24-7-4-3-5-8-24)31(42)23-38(34(43)15-12-25-9-6-16-36-20-25)39(35(37)44)22-27-11-14-30(41)33(19-27)46-2/h3-11,13-14,16,18-20,28,31,40-42H,12,15,17,21-23H2,1-2H3/t28-,31-/m1/s1

InChIKey

XWMAOGSQZRTIAA-GRKNLSHJSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)-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]+	627.28133	257.6
[M+Na]+	649.26327	259.6
[M-H]-	625.26677	264.7
[M+NH4]+	644.30787	250.8
[M+K]+	665.23721	259.8
[M+H-H2O]+	609.27131	241.7
[M+HCOO]-	671.27225	264.0
[M+CH3COO]-	685.28790	259.0
[M+Na-2H]-	647.24872	250.9
[M]+	626.27350	255.6
[M]-	626.27460	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.28133

257.6

[M+Na]+

649.26327

259.6

[M-H]-

625.26677

264.7

[M+NH4]+

644.30787

250.8

[M+K]+

665.23721

259.8

[M+H-H2O]+

609.27131

241.7

[M+HCOO]-

671.27225

264.0

[M+CH3COO]-

685.28790

259.0

[M+Na-2H]-

647.24872

250.9

[M]+

626.27350

255.6

[M]-

626.27460

255.6

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

Chembl371090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe