PubChemLite - Schembl30705172 (C24H31F3N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)C(=O)OCCCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H31F3N2O4/c1-16(2)20-15-33-23-11-12-28(14-19(23)9-10-21(30)29(20)23)22(31)32-13-3-4-17-5-7-18(8-6-17)24(25,26)27/h5-8,16,19-20H,3-4,9-15H2,1-2H3/t19-,20-,23-/m1/s1

InChIKey

UDPGANOBIGJGRG-TXTKFYIRSA-N

Compound name

3-[4-(trifluoromethyl)phenyl]propyl (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]+	469.23088	214.5
[M+Na]+	491.21282	217.7
[M-H]-	467.21632	215.5
[M+NH4]+	486.25742	223.3
[M+K]+	507.18676	214.2
[M+H-H2O]+	451.22086	202.7
[M+HCOO]-	513.22180	217.7
[M+CH3COO]-	527.23745	233.8
[M+Na-2H]-	489.19827	210.0
[M]+	468.22305	209.1
[M]-	468.22415	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.23088

214.5

[M+Na]+

491.21282

217.7

[M-H]-

467.21632

215.5

[M+NH4]+

486.25742

223.3

[M+K]+

507.18676

214.2

[M+H-H2O]+

451.22086

202.7

[M+HCOO]-

513.22180

217.7

[M+CH3COO]-

527.23745

233.8

[M+Na-2H]-

489.19827

210.0

[M]+

468.22305

209.1

[M]-

468.22415

209.1

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

Schembl30705172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe