153183-25-6 (C31H42N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CCCC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C31H42N2O3/c34-29-27(19-23-11-3-1-4-12-23)32(21-25-15-7-8-16-25)31(36)33(22-26-17-9-10-18-26)28(30(29)35)20-24-13-5-2-6-14-24/h1-6,11-14,25-30,34-35H,7-10,15-22H2/t27-,28-,29+,30+/m1/s1

InChIKey

QZTNLTALZBMNPA-XAZDILKDSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopentylmethyl)-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]+	491.326826	226.2
[M+Na]+	513.308768	225.1
[M-H]-	489.312274	235.8
[M+NH4]+	508.353373	231.2
[M+K]+	529.282708	221.3
[M+H-H2O]+	473.316810	214.9
[M+HCOO]-	535.317751	234.9
[M+CH3COO]-	549.333401	229.8
[M+Na-2H]-	511.294216	214.4
[M]+	490.31900142	215.4
[M]-	490.32009858	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.326826

226.2

[M+Na]+

513.308768

225.1

[M-H]-

489.312274

235.8

[M+NH4]+

508.353373

231.2

[M+K]+

529.282708

221.3

[M+H-H2O]+

473.316810

214.9

[M+HCOO]-

535.317751

234.9

[M+CH3COO]-

549.333401

229.8

[M+Na-2H]-

511.294216

214.4

[M]+

490.31900142

215.4

[M]-

490.32009858

215.4

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

153183-25-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe