PubChemLite - Miv-140 (C22H18F2N4O5S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H]([C@@H]2NC(=O)NC3=NC=C(C=C3)OC4=CC=C(C=C4)S(=O)(=O)N)C5=C(C=CC(=C5O1)F)F

InChI

InChI=1S/C22H18F2N4O5S/c23-15-6-7-16(24)21-19(15)18-14(10-32-21)20(18)28-22(29)27-17-8-3-12(9-26-17)33-11-1-4-13(5-2-11)34(25,30)31/h1-9,14,18,20H,10H2,(H2,25,30,31)(H2,26,27,28,29)/t14-,18-,20-/m1/s1

InChIKey

DVOOAPIDOUTYBL-LXGCGDOSSA-N

Compound name

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)pyridin-2-yl]urea

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]+	489.10388	200.2
[M+Na]+	511.08582	208.8
[M-H]-	487.08932	207.5
[M+NH4]+	506.13042	201.5
[M+K]+	527.05976	203.2
[M+H-H2O]+	471.09386	189.8
[M+HCOO]-	533.09480	212.1
[M+CH3COO]-	547.11045	207.3
[M+Na-2H]-	509.07127	205.6
[M]+	488.09605	203.9
[M]-	488.09715	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10388

200.2

[M+Na]+

511.08582

208.8

[M-H]-

487.08932

207.5

[M+NH4]+

506.13042

201.5

[M+K]+

527.05976

203.2

[M+H-H2O]+

471.09386

189.8

[M+HCOO]-

533.09480

212.1

[M+CH3COO]-

547.11045

207.3

[M+Na-2H]-

509.07127

205.6

[M]+

488.09605

203.9

[M]-

488.09715

203.9

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

Miv-140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe