PubChemLite - Nsc675792 (C26H27N3O3S)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC(=CS3)C45CC6CC(C4)CC(C6)C5)O

InChI

InChI=1S/C26H27N3O3S/c1-2-7-29-19-6-4-3-5-18(19)22(30)21(24(29)32)23(31)28-25-27-20(14-33-25)26-11-15-8-16(12-26)10-17(9-15)13-26/h2-6,14-17,30H,1,7-13H2,(H,27,28,31)

InChIKey

NQUWFGFEYQNQPA-UHFFFAOYSA-N

Compound name

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

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]+	462.18458	196.8
[M+Na]+	484.16652	199.6
[M-H]-	460.17002	194.9
[M+NH4]+	479.21112	211.4
[M+K]+	500.14046	194.0
[M+H-H2O]+	444.17456	187.5
[M+HCOO]-	506.17550	196.4
[M+CH3COO]-	520.19115	201.5
[M+Na-2H]-	482.15197	203.5
[M]+	461.17675	201.9
[M]-	461.17785	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18458

196.8

[M+Na]+

484.16652

199.6

[M-H]-

460.17002

194.9

[M+NH4]+

479.21112

211.4

[M+K]+

500.14046

194.0

[M+H-H2O]+

444.17456

187.5

[M+HCOO]-

506.17550

196.4

[M+CH3COO]-

520.19115

201.5

[M+Na-2H]-

482.15197

203.5

[M]+

461.17675

201.9

[M]-

461.17785

201.9

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

Nsc675792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe