PubChemLite - Zanzalintinib (C29H25FN4O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F

InChI

InChI=1S/C29H25FN4O5/c1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)

InChIKey

JSPCKALGNNVYOO-UHFFFAOYSA-N

Compound name

1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

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]+	529.18818	218.1
[M+Na]+	551.17012	223.9
[M-H]-	527.17362	228.6
[M+NH4]+	546.21472	219.0
[M+K]+	567.14406	219.4
[M+H-H2O]+	511.17816	207.0
[M+HCOO]-	573.17910	237.4
[M+CH3COO]-	587.19475	254.2
[M+Na-2H]-	549.15557	220.8
[M]+	528.18035	222.2
[M]-	528.18145	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.18818

218.1

[M+Na]+

551.17012

223.9

[M-H]-

527.17362

228.6

[M+NH4]+

546.21472

219.0

[M+K]+

567.14406

219.4

[M+H-H2O]+

511.17816

207.0

[M+HCOO]-

573.17910

237.4

[M+CH3COO]-

587.19475

254.2

[M+Na-2H]-

549.15557

220.8

[M]+

528.18035

222.2

[M]-

528.18145

222.2

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

Zanzalintinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe