PubChemLite - 955879-81-9 (C25H26N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)NC2=C3C=C(C(=CC3=NC=C2)C4=CSC(=N4)CN5CCOCC5)S(=O)(=O)C

InChI

InChI=1S/C25H26N4O4S2/c1-16-3-4-17(30)11-21(16)27-20-5-6-26-22-12-19(24(13-18(20)22)35(2,31)32)23-15-34-25(28-23)14-29-7-9-33-10-8-29/h3-6,11-13,15,30H,7-10,14H2,1-2H3,(H,26,27)

InChIKey

KNLRJRUFOIDTER-UHFFFAOYSA-N

Compound name

4-methyl-3-[[6-methylsulfonyl-7-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]quinolin-4-yl]amino]phenol

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]+	511.14684	214.7
[M+Na]+	533.12878	228.9
[M+NH4]+	528.17338	220.6
[M+K]+	549.10272	220.4
[M-H]-	509.13228	222.1
[M+Na-2H]-	531.11423	222.6
[M]+	510.13901	219.8
[M]-	510.14011	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14684

214.7

[M+Na]+

533.12878

228.9

[M+NH4]+

528.17338

220.6

[M+K]+

549.10272

220.4

[M-H]-

509.13228

222.1

[M+Na-2H]-

531.11423

222.6

[M]+

510.13901

219.8

[M]-

510.14011

219.8

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

955879-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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