PubChemLite - Velsecorat (C32H32F2N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H](C1=CC2=C(C=C1)OCCO2)OC3=CC4=C(C=C3)N(N=C4)C5=CC=CC(=C5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F

InChI

InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1

InChIKey

ZZWJKLGCDHYVMB-BWGXUDETSA-N

Compound name

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]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]+	607.23628	236.2
[M+Na]+	629.21822	236.9
[M-H]-	605.22172	246.7
[M+NH4]+	624.26282	234.9
[M+K]+	645.19216	237.1
[M+H-H2O]+	589.22626	225.1
[M+HCOO]-	651.22720	243.6
[M+CH3COO]-	665.24285	240.2
[M+Na-2H]-	627.20367	233.3
[M]+	606.22845	236.3
[M]-	606.22955	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.23628

236.2

[M+Na]+

629.21822

236.9

[M-H]-

605.22172

246.7

[M+NH4]+

624.26282

234.9

[M+K]+

645.19216

237.1

[M+H-H2O]+

589.22626

225.1

[M+HCOO]-

651.22720

243.6

[M+CH3COO]-

665.24285

240.2

[M+Na-2H]-

627.20367

233.3

[M]+

606.22845

236.3

[M]-

606.22955

236.3

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

Velsecorat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe