PubChemLite - 192575-90-9 (C25H34N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCO)CCCO)CC3=CC=CC=C3)O)O

InChI

InChI=1S/C25H34N2O5/c28-15-7-13-26-21(17-19-9-3-1-4-10-19)23(30)24(31)22(18-20-11-5-2-6-12-20)27(25(26)32)14-8-16-29/h1-6,9-12,21-24,28-31H,7-8,13-18H2/t21-,22-,23+,24+/m1/s1

InChIKey

IJCXSYFOPRLLCZ-LWSSLDFYSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(3-hydroxypropyl)-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	210.0
[M+Na]+	465.23599	211.8
[M-H]-	441.23949	212.1
[M+NH4]+	460.28059	213.3
[M+K]+	481.20993	211.2
[M+H-H2O]+	425.24403	199.5
[M+HCOO]-	487.24497	219.7
[M+CH3COO]-	501.26062	224.1
[M+Na-2H]-	463.22144	205.8
[M]+	442.24622	205.4
[M]-	442.24732	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.25405

210.0

[M+Na]+

465.23599

211.8

[M-H]-

441.23949

212.1

[M+NH4]+

460.28059

213.3

[M+K]+

481.20993

211.2

[M+H-H2O]+

425.24403

199.5

[M+HCOO]-

487.24497

219.7

[M+CH3COO]-

501.26062

224.1

[M+Na-2H]-

463.22144

205.8

[M]+

442.24622

205.4

[M]-

442.24732

205.4

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

192575-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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