PubChemLite - Soquelitinib (C25H30N4O4S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCCN1C(=O)C=C)C(=O)C2=C(C=C(C(=C2)SC3=CN=C(S3)NC(=O)C4CC4)C)OC

InChI

InChI=1S/C25H30N4O4S2/c1-5-21(30)29-10-6-9-28(14-16(29)3)24(32)18-12-20(15(2)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)17-7-8-17/h5,11-13,16-17H,1,6-10,14H2,2-4H3,(H,26,27,31)/t16-/m1/s1

InChIKey

KNCWSXRTKLTULH-MRXNPFEDSA-N

Compound name

N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

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]+	515.17812	213.9
[M+Na]+	537.16006	216.7
[M-H]-	513.16356	222.1
[M+NH4]+	532.20466	213.6
[M+K]+	553.13400	214.9
[M+H-H2O]+	497.16810	204.8
[M+HCOO]-	559.16904	218.6
[M+CH3COO]-	573.18469	241.9
[M+Na-2H]-	535.14551	205.2
[M]+	514.17029	215.3
[M]-	514.17139	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17812

213.9

[M+Na]+

537.16006

216.7

[M-H]-

513.16356

222.1

[M+NH4]+

532.20466

213.6

[M+K]+

553.13400

214.9

[M+H-H2O]+

497.16810

204.8

[M+HCOO]-

559.16904

218.6

[M+CH3COO]-

573.18469

241.9

[M+Na-2H]-

535.14551

205.2

[M]+

514.17029

215.3

[M]-

514.17139

215.3

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

Soquelitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe