PubChemLite - 153181-49-8 (C31H46N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C31H46N2O3/c1-23(2)13-11-19-32-27(21-25-15-7-5-8-16-25)29(34)30(35)28(22-26-17-9-6-10-18-26)33(31(32)36)20-12-14-24(3)4/h5-10,15-18,23-24,27-30,34-35H,11-14,19-22H2,1-4H3/t27-,28-,29+,30+/m1/s1

InChIKey

LYOGIXRQACPKHV-XAZDILKDSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(4-methylpentyl)-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	225.9
[M+Na]+	517.34005	226.1
[M-H]-	493.34355	229.7
[M+NH4]+	512.38465	228.7
[M+K]+	533.31399	225.2
[M+H-H2O]+	477.34809	215.0
[M+HCOO]-	539.34903	234.5
[M+CH3COO]-	553.36468	242.0
[M+Na-2H]-	515.32550	217.6
[M]+	494.35028	222.9
[M]-	494.35138	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.35811

225.9

[M+Na]+

517.34005

226.1

[M-H]-

493.34355

229.7

[M+NH4]+

512.38465

228.7

[M+K]+

533.31399

225.2

[M+H-H2O]+

477.34809

215.0

[M+HCOO]-

539.34903

234.5

[M+CH3COO]-

553.36468

242.0

[M+Na-2H]-

515.32550

217.6

[M]+

494.35028

222.9

[M]-

494.35138

222.9

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

153181-49-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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