PubChemLite - Chembl313289 (C35H38N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)OC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C35H38N2O5/c1-41-29-17-9-15-27(19-29)23-36-31(21-25-11-5-3-6-12-25)33(38)34(39)32(22-26-13-7-4-8-14-26)37(35(36)40)24-28-16-10-18-30(20-28)42-2/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1

InChIKey

YDPDKRBSDWRYSP-WZJLIZBTSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-methoxyphenyl)methyl]-1,3-diazepan-2-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]+	567.28538	247.4
[M+Na]+	589.26732	249.7
[M-H]-	565.27082	257.4
[M+NH4]+	584.31192	246.2
[M+K]+	605.24126	248.6
[M+H-H2O]+	549.27536	233.6
[M+HCOO]-	611.27630	258.2
[M+CH3COO]-	625.29195	250.7
[M+Na-2H]-	587.25277	241.5
[M]+	566.27755	244.3
[M]-	566.27865	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.28538

247.4

[M+Na]+

589.26732

249.7

[M-H]-

565.27082

257.4

[M+NH4]+

584.31192

246.2

[M+K]+

605.24126

248.6

[M+H-H2O]+

549.27536

233.6

[M+HCOO]-

611.27630

258.2

[M+CH3COO]-

625.29195

250.7

[M+Na-2H]-

587.25277

241.5

[M]+

566.27755

244.3

[M]-

566.27865

244.3

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

Chembl313289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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