PubChemLite - Schembl30705092 (C22H27F3N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)C(=O)OCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H27F3N2O4/c1-14(2)18-13-31-21-9-10-26(11-17(21)7-8-19(28)27(18)21)20(29)30-12-15-3-5-16(6-4-15)22(23,24)25/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1

InChIKey

KZIIHXJLUBMJPQ-DBXWQHBBSA-N

Compound name

[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

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]+	441.19958	205.5
[M+Na]+	463.18152	209.7
[M-H]-	439.18502	207.0
[M+NH4]+	458.22612	215.6
[M+K]+	479.15546	206.6
[M+H-H2O]+	423.18956	194.2
[M+HCOO]-	485.19050	209.5
[M+CH3COO]-	499.20615	228.1
[M+Na-2H]-	461.16697	202.2
[M]+	440.19175	199.6
[M]-	440.19285	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.19958

205.5

[M+Na]+

463.18152

209.7

[M-H]-

439.18502

207.0

[M+NH4]+

458.22612

215.6

[M+K]+

479.15546

206.6

[M+H-H2O]+

423.18956

194.2

[M+HCOO]-

485.19050

209.5

[M+CH3COO]-

499.20615

228.1

[M+Na-2H]-

461.16697

202.2

[M]+

440.19175

199.6

[M]-

440.19285

199.6

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

Schembl30705092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe