PubChemLite - Alintegimod (C28H32N2O6S4)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)CN(CC2=CC=CS2)C(=O)OCCOCCOCCOC(=O)N(CC3=CC=CS3)CC4=CC=CS4

InChI

InChI=1S/C28H32N2O6S4/c31-27(29(19-23-5-1-15-37-23)20-24-6-2-16-38-24)35-13-11-33-9-10-34-12-14-36-28(32)30(21-25-7-3-17-39-25)22-26-8-4-18-40-26/h1-8,15-18H,9-14,19-22H2

InChIKey

PSBCCRKKPBQYJK-UHFFFAOYSA-N

Compound name

2-[2-[2-[bis(thiophen-2-ylmethyl)carbamoyloxy]ethoxy]ethoxy]ethyl N,N-bis(thiophen-2-ylmethyl)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]+	621.12158	254.8
[M+Na]+	643.10352	259.7
[M-H]-	619.10702	268.7
[M+NH4]+	638.14812	265.2
[M+K]+	659.07746	256.4
[M+H-H2O]+	603.11156	250.3
[M+HCOO]-	665.11250	264.8
[M+CH3COO]-	679.12815	251.9
[M+Na-2H]-	641.08897	251.4
[M]+	620.11375	267.8
[M]-	620.11485	267.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.12158

254.8

[M+Na]+

643.10352

259.7

[M-H]-

619.10702

268.7

[M+NH4]+

638.14812

265.2

[M+K]+

659.07746

256.4

[M+H-H2O]+

603.11156

250.3

[M+HCOO]-

665.11250

264.8

[M+CH3COO]-

679.12815

251.9

[M+Na-2H]-

641.08897

251.4

[M]+

620.11375

267.8

[M]-

620.11485

267.8

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

Alintegimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe