PubChemLite - Schembl30705107 (C23H31F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)S(=O)(=O)CCCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H31F3N2O4S/c1-16(2)20-15-32-22-11-12-27(14-19(22)9-10-21(29)28(20)22)33(30,31)13-3-4-17-5-7-18(8-6-17)23(24,25)26/h5-8,16,19-20H,3-4,9-15H2,1-2H3/t19-,20-,22-/m1/s1

InChIKey

DZGYQDJVGCCNKJ-KCZVDYSFSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-[3-[4-(trifluoromethyl)phenyl]propylsulfonyl]-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]+	489.20293	214.3
[M+Na]+	511.18487	218.6
[M-H]-	487.18837	215.2
[M+NH4]+	506.22947	223.1
[M+K]+	527.15881	214.9
[M+H-H2O]+	471.19291	204.4
[M+HCOO]-	533.19385	213.2
[M+CH3COO]-	547.20950	234.6
[M+Na-2H]-	509.17032	212.2
[M]+	488.19510	211.1
[M]-	488.19620	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.20293

214.3

[M+Na]+

511.18487

218.6

[M-H]-

487.18837

215.2

[M+NH4]+

506.22947

223.1

[M+K]+

527.15881

214.9

[M+H-H2O]+

471.19291

204.4

[M+HCOO]-

533.19385

213.2

[M+CH3COO]-

547.20950

234.6

[M+Na-2H]-

509.17032

212.2

[M]+

488.19510

211.1

[M]-

488.19620

211.1

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

Schembl30705107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe