PubChemLite - Schembl30705086 (C32H40F3N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=C(C=C4)N5CCC(CC5)OC6=CC=C(C=C6)OC(F)(F)F

InChI

InChI=1S/C32H40F3N3O4/c1-22(2)29-21-40-31-15-18-36(20-24(31)5-12-30(39)38(29)31)19-23-3-6-25(7-4-23)37-16-13-27(14-17-37)41-26-8-10-28(11-9-26)42-32(33,34)35/h3-4,6-11,22,24,27,29H,5,12-21H2,1-2H3/t24-,29-,31-/m1/s1

InChIKey

AXNDMHXWFOIMCG-FGPAUOPCSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one

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]+	588.30438	245.9
[M+Na]+	610.28632	246.2
[M-H]-	586.28982	250.3
[M+NH4]+	605.33092	247.0
[M+K]+	626.26026	241.0
[M+H-H2O]+	570.29436	228.9
[M+HCOO]-	632.29530	243.5
[M+CH3COO]-	646.31095	246.9
[M+Na-2H]-	608.27177	237.5
[M]+	587.29655	236.1
[M]-	587.29765	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.30438

245.9

[M+Na]+

610.28632

246.2

[M-H]-

586.28982

250.3

[M+NH4]+

605.33092

247.0

[M+K]+

626.26026

241.0

[M+H-H2O]+

570.29436

228.9

[M+HCOO]-

632.29530

243.5

[M+CH3COO]-

646.31095

246.9

[M+Na-2H]-

608.27177

237.5

[M]+

587.29655

236.1

[M]-

587.29765

236.1

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

Schembl30705086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe