PubChemLite - Chembl55544 (C31H42N2O7)

Structural Information

Molecular Formula

SMILES

C1CCOC(C1)COC(=O)N(CC2=CC=CC=C2)CC(CN(CC3=CC=CC=C3)C(=O)OCC4CCCCO4)O

InChI

InChI=1S/C31H42N2O7/c34-27(21-32(19-25-11-3-1-4-12-25)30(35)39-23-28-15-7-9-17-37-28)22-33(20-26-13-5-2-6-14-26)31(36)40-24-29-16-8-10-18-38-29/h1-6,11-14,27-29,34H,7-10,15-24H2

InChIKey

WQMUQSJVERVFFJ-UHFFFAOYSA-N

Compound name

oxan-2-ylmethyl N-benzyl-N-[3-[benzyl(oxan-2-ylmethoxycarbonyl)amino]-2-hydroxypropyl]carbamate

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]+	555.30648	234.0
[M+Na]+	577.28842	226.5
[M-H]-	553.29192	244.2
[M+NH4]+	572.33302	232.5
[M+K]+	593.26236	228.8
[M+H-H2O]+	537.29646	220.9
[M+HCOO]-	599.29740	244.6
[M+CH3COO]-	613.31305	254.3
[M+Na-2H]-	575.27387	230.1
[M]+	554.29865	231.4
[M]-	554.29975	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.30648

234.0

[M+Na]+

577.28842

226.5

[M-H]-

553.29192

244.2

[M+NH4]+

572.33302

232.5

[M+K]+

593.26236

228.8

[M+H-H2O]+

537.29646

220.9

[M+HCOO]-

599.29740

244.6

[M+CH3COO]-

613.31305

254.3

[M+Na-2H]-

575.27387

230.1

[M]+

554.29865

231.4

[M]-

554.29975

231.4

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

Chembl55544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe