PubChemLite - Db-959 sodium (C25H27NO5)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(O1)C2=CC=C(C=C2)OC)CCOC3=CC4=C(C=C3)[C@@H](CC4)CC(=O)O

InChI

InChI=1S/C25H27NO5/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28)/t18-/m0/s1

InChIKey

BINJXYDNGPHRGX-SFHVURJKSA-N

Compound name

2-[(1S)-5-[2-[5-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

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]+	422.19621	202.4
[M+Na]+	444.17815	208.7
[M-H]-	420.18165	211.5
[M+NH4]+	439.22275	213.5
[M+K]+	460.15209	205.2
[M+H-H2O]+	404.18619	194.2
[M+HCOO]-	466.18713	220.4
[M+CH3COO]-	480.20278	225.2
[M+Na-2H]-	442.16360	199.2
[M]+	421.18838	208.5
[M]-	421.18948	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.19621

202.4

[M+Na]+

444.17815

208.7

[M-H]-

420.18165

211.5

[M+NH4]+

439.22275

213.5

[M+K]+

460.15209

205.2

[M+H-H2O]+

404.18619

194.2

[M+HCOO]-

466.18713

220.4

[M+CH3COO]-

480.20278

225.2

[M+Na-2H]-

442.16360

199.2

[M]+

421.18838

208.5

[M]-

421.18948

208.5

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

Db-959 sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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