PubChemLite - A-98881 (C34H37N3O6)

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)CC4=CC=CC=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1

InChIKey

PMBZSBGCSQGJAQ-GRKNLSHJSA-N

Compound name

(5R,6R)-1,5-dibenzyl-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]+	584.27553	250.4
[M+Na]+	606.25747	253.1
[M-H]-	582.26097	258.6
[M+NH4]+	601.30207	246.7
[M+K]+	622.23141	252.6
[M+H-H2O]+	566.26551	235.6
[M+HCOO]-	628.26645	259.0
[M+CH3COO]-	642.28210	252.9
[M+Na-2H]-	604.24292	244.4
[M]+	583.26770	247.6
[M]-	583.26880	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.27553

250.4

[M+Na]+

606.25747

253.1

[M-H]-

582.26097

258.6

[M+NH4]+

601.30207

246.7

[M+K]+

622.23141

252.6

[M+H-H2O]+

566.26551

235.6

[M+HCOO]-

628.26645

259.0

[M+CH3COO]-

642.28210

252.9

[M+Na-2H]-

604.24292

244.4

[M]+

583.26770

247.6

[M]-

583.26880

247.6

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

A-98881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe