CID 139593415

P30n0911c2

Structural Information

Molecular Formula
C32H32F2N4O6
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-/m1/s1
InChIKey
ZZWJKLGCDHYVMB-XGBAOLAVSA-N
Compound name
3-[5-[(1S,2R)-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

compound 2d structure
3
Annotation Hits

5
References

396
Patents

606.229 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.