PubChemLite - Annotinin (C16H21NO3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O

InChI

InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,15+,16+/m1/s1

InChIKey

MVITYUVPZPGMRM-LZPZFNHJSA-N

Compound name

(1R,2S,4R,10S,11R,14S,15R,17S)-15-methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-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]+	276.15941	160.3
[M+Na]+	298.14135	168.0
[M-H]-	274.14485	166.7
[M+NH4]+	293.18595	171.7
[M+K]+	314.11529	168.9
[M+H-H2O]+	258.14939	149.7
[M+HCOO]-	320.15033	165.4
[M+CH3COO]-	334.16598	170.0
[M+Na-2H]-	296.12680	165.1
[M]+	275.15158	169.9
[M]-	275.15268	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

276.15941

160.3

[M+Na]+

298.14135

168.0

[M-H]-

274.14485

166.7

[M+NH4]+

293.18595

171.7

[M+K]+

314.11529

168.9

[M+H-H2O]+

258.14939

149.7

[M+HCOO]-

320.15033

165.4

[M+CH3COO]-

334.16598

170.0

[M+Na-2H]-

296.12680

165.1

[M]+

275.15158

169.9

[M]-

275.15268

169.9

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

Annotinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe