PubChemLite - 153181-39-6 (C31H46N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C31H46N2O3/c1-3-5-7-15-21-32-27(23-25-17-11-9-12-18-25)29(34)30(35)28(24-26-19-13-10-14-20-26)33(31(32)36)22-16-8-6-4-2/h9-14,17-20,27-30,34-35H,3-8,15-16,21-24H2,1-2H3/t27-,28-,29+,30+/m1/s1

InChIKey

YKPHAYCUAMAQPA-XAZDILKDSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dihexyl-5,6-dihydroxy-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]+	495.35811	228.2
[M+Na]+	517.34005	228.8
[M-H]-	493.34355	231.6
[M+NH4]+	512.38465	230.9
[M+K]+	533.31399	226.5
[M+H-H2O]+	477.34809	216.5
[M+HCOO]-	539.34903	238.5
[M+CH3COO]-	553.36468	240.3
[M+Na-2H]-	515.32550	221.6
[M]+	494.35028	226.1
[M]-	494.35138	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.35811

228.2

[M+Na]+

517.34005

228.8

[M-H]-

493.34355

231.6

[M+NH4]+

512.38465

230.9

[M+K]+

533.31399

226.5

[M+H-H2O]+

477.34809

216.5

[M+HCOO]-

539.34903

238.5

[M+CH3COO]-

553.36468

240.3

[M+Na-2H]-

515.32550

221.6

[M]+

494.35028

226.1

[M]-

494.35138

226.1

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

153181-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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