PubChemLite - 153182-60-6 (C25H34N2O5)

Structural Information

Molecular Formula

SMILES

COCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCOC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C25H34N2O5/c1-31-15-13-26-21(17-19-9-5-3-6-10-19)23(28)24(29)22(18-20-11-7-4-8-12-20)27(25(26)30)14-16-32-2/h3-12,21-24,28-29H,13-18H2,1-2H3/t21-,22-,23+,24+/m1/s1

InChIKey

MFPWTYXTECUSIK-LWSSLDFYSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methoxyethyl)-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]+	443.25405	209.0
[M+Na]+	465.23599	211.8
[M-H]-	441.23949	213.6
[M+NH4]+	460.28059	213.7
[M+K]+	481.20993	212.3
[M+H-H2O]+	425.24403	198.1
[M+HCOO]-	487.24497	221.6
[M+CH3COO]-	501.26062	228.1
[M+Na-2H]-	463.22144	205.7
[M]+	442.24622	207.8
[M]-	442.24732	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.25405

209.0

[M+Na]+

465.23599

211.8

[M-H]-

441.23949

213.6

[M+NH4]+

460.28059

213.7

[M+K]+

481.20993

212.3

[M+H-H2O]+

425.24403

198.1

[M+HCOO]-

487.24497

221.6

[M+CH3COO]-

501.26062

228.1

[M+Na-2H]-

463.22144

205.7

[M]+

442.24622

207.8

[M]-

442.24732

207.8

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

153182-60-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe