PubChemLite - Sitravatinib (C33H29F2N5O4S)

Structural Information

Molecular Formula

SMILES

COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F

InChI

InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)

InChIKey

WLAVZAAODLTUSW-UHFFFAOYSA-N

Compound name

1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)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]+	630.19814	241.0
[M+Na]+	652.18008	253.1
[M+NH4]+	647.22468	246.3
[M+K]+	668.15402	245.1
[M-H]-	628.18358	253.2
[M+Na-2H]-	650.16553	252.7
[M]+	629.19031	247.5
[M]-	629.19141	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.19814

241.0

[M+Na]+

652.18008

253.1

[M+NH4]+

647.22468

246.3

[M+K]+

668.15402

245.1

[M-H]-

628.18358

253.2

[M+Na-2H]-

650.16553

252.7

[M]+

629.19031

247.5

[M]-

629.19141

247.5

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

Sitravatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe