PubChemLite - Chembl313599 (C27H34N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34N2O5/c1-3-33-17-15-28-23(19-21-11-7-5-8-12-21)25(30)26(31)24(20-22-13-9-6-10-14-22)29(27(28)32)16-18-34-4-2/h3-14,23-26,30-31H,1-2,15-20H2/t23-,24-,25+,26+/m1/s1

InChIKey

VYANBIBLIUKGJH-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethenoxyethyl)-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]+	467.25405	215.6
[M+Na]+	489.23599	218.0
[M-H]-	465.23949	219.8
[M+NH4]+	484.28059	219.1
[M+K]+	505.20993	217.0
[M+H-H2O]+	449.24403	204.4
[M+HCOO]-	511.24497	227.8
[M+CH3COO]-	525.26062	232.4
[M+Na-2H]-	487.22144	211.2
[M]+	466.24622	213.6
[M]-	466.24732	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.25405

215.6

[M+Na]+

489.23599

218.0

[M-H]-

465.23949

219.8

[M+NH4]+

484.28059

219.1

[M+K]+

505.20993

217.0

[M+H-H2O]+

449.24403

204.4

[M+HCOO]-

511.24497

227.8

[M+CH3COO]-

525.26062

232.4

[M+Na-2H]-

487.22144

211.2

[M]+

466.24622

213.6

[M]-

466.24732

213.6

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

Chembl313599

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe