PubChemLite - Schembl26933987 (C21H25F3N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2C(=O)N(CC3)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H25F3N2O3/c1-13(2)17-12-29-20-9-10-25(19(28)16(20)7-8-18(27)26(17)20)11-14-3-5-15(6-4-14)21(22,23)24/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,20-/m1/s1

InChIKey

XWTNGCUZQISTDB-MBOZVWFJSA-N

Compound name

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

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]+	411.18901	199.0
[M+Na]+	433.17095	205.0
[M-H]-	409.17445	200.9
[M+NH4]+	428.21555	210.7
[M+K]+	449.14489	200.7
[M+H-H2O]+	393.17899	187.7
[M+HCOO]-	455.17993	204.1
[M+CH3COO]-	469.19558	224.6
[M+Na-2H]-	431.15640	196.1
[M]+	410.18118	192.4
[M]-	410.18228	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.18901

199.0

[M+Na]+

433.17095

205.0

[M-H]-

409.17445

200.9

[M+NH4]+

428.21555

210.7

[M+K]+

449.14489

200.7

[M+H-H2O]+

393.17899

187.7

[M+HCOO]-

455.17993

204.1

[M+CH3COO]-

469.19558

224.6

[M+Na-2H]-

431.15640

196.1

[M]+

410.18118

192.4

[M]-

410.18228

192.4

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

Schembl26933987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe