PubChemLite - Top1288 (C43H49N7O9S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)NC2=CC=C(C3=CC=CC=C32)OC4=NC(=NC=C4)NC5=CC(=CC(=C5)C(=O)NCCOCCOCCOC)C#C

InChI

InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)

InChIKey

FWXVGKSWZJEPQI-UHFFFAOYSA-N

Compound name

3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide

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]+	840.33852	288.3
[M+Na]+	862.32046	291.4
[M+NH4]+	857.36506	290.8
[M+K]+	878.29440	288.2
[M-H]-	838.32396	285.7
[M+Na-2H]-	860.30591	303.7
[M]+	839.33069	289.7
[M]-	839.33179	289.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.33852

288.3

[M+Na]+

862.32046

291.4

[M+NH4]+

857.36506

290.8

[M+K]+

878.29440

288.2

[M-H]-

838.32396

285.7

[M+Na-2H]-

860.30591

303.7

[M]+

839.33069

289.7

[M]-

839.33179

289.7

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

Top1288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe