PubChemLite - 516523-31-2 (C30H35N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)NC2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OCCNCCO)OC

InChI

InChI=1S/C30H35N3O4/c1-30(2,3)21-5-7-22(8-6-21)33-23-9-11-24(12-10-23)37-27-13-14-32-26-20-29(28(35-4)19-25(26)27)36-18-16-31-15-17-34/h5-14,19-20,31,33-34H,15-18H2,1-4H3

InChIKey

VQCDZFWRGXFUMS-UHFFFAOYSA-N

Compound name

2-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethylamino]ethanol

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]+	502.27004	226.1
[M+Na]+	524.25198	229.7
[M-H]-	500.25548	233.1
[M+NH4]+	519.29658	230.6
[M+K]+	540.22592	224.3
[M+H-H2O]+	484.26002	213.5
[M+HCOO]-	546.26096	243.6
[M+CH3COO]-	560.27661	247.6
[M+Na-2H]-	522.23743	229.7
[M]+	501.26221	230.4
[M]-	501.26331	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.27004

226.1

[M+Na]+

524.25198

229.7

[M-H]-

500.25548

233.1

[M+NH4]+

519.29658

230.6

[M+K]+

540.22592

224.3

[M+H-H2O]+

484.26002

213.5

[M+HCOO]-

546.26096

243.6

[M+CH3COO]-

560.27661

247.6

[M+Na-2H]-

522.23743

229.7

[M]+

501.26221

230.4

[M]-

501.26331

230.4

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

516523-31-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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