PubChemLite - Azido-isopropyl-tetramethyl-[?]one (C22H25N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC2=C([C@H]1N=[N+]=[N-])C3=C(C(=CC(=O)O3)C(C)C)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C22H25N3O4/c1-10(2)14-9-15(26)28-21-16(14)20-13(7-8-22(5,6)29-20)19-17(21)18(24-25-23)11(3)12(4)27-19/h7-12,18H,1-6H3/t11-,12-,18-/m0/s1

InChIKey

WERXRVAQJGYDDG-PZROIBLQSA-N

Compound name

(16S,17R,18S)-18-azido-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	396.19178	198.2
[M+Na]+	418.17372	206.5
[M-H]-	394.17722	208.7
[M+NH4]+	413.21832	210.9
[M+K]+	434.14766	201.5
[M+H-H2O]+	378.18176	192.9
[M+HCOO]-	440.18270	215.8
[M+CH3COO]-	454.19835	233.2
[M+Na-2H]-	416.15917	205.9
[M]+	395.18395	201.5
[M]-	395.18505	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19178

198.2

[M+Na]+

418.17372

206.5

[M-H]-

394.17722

208.7

[M+NH4]+

413.21832

210.9

[M+K]+

434.14766

201.5

[M+H-H2O]+

378.18176

192.9

[M+HCOO]-

440.18270

215.8

[M+CH3COO]-

454.19835

233.2

[M+Na-2H]-

416.15917

205.9

[M]+

395.18395

201.5

[M]-

395.18505

201.5

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

Azido-isopropyl-tetramethyl-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe