22329-04-0 (C22H25NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC

InChI

InChI=1S/C22H25NO4/c1-12(24)14-11-20-6-7-22(14,26-3)19-21(20)8-9-23(2)16(20)10-13-4-5-15(25)18(27-19)17(13)21/h4-7,14,16,19,25H,8-11H2,1-3H3/t14-,16-,19-,20-,21+,22-/m1/s1

InChIKey

PAQRTKYVYYRTCM-GEAUKGQYSA-N

Compound name

1-[(1R,2S,6R,14R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone

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]+	368.185616	179.0
[M+Na]+	390.167558	183.6
[M-H]-	366.171064	178.1
[M+NH4]+	385.212163	201.2
[M+K]+	406.141498	179.3
[M+H-H2O]+	350.175600	167.1
[M+HCOO]-	412.176541	179.1
[M+CH3COO]-	426.192191	185.9
[M+Na-2H]-	388.153006	185.4
[M]+	367.17779142	182.3
[M]-	367.17888858	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.185616

179.0

[M+Na]+

390.167558

183.6

[M-H]-

366.171064

178.1

[M+NH4]+

385.212163

201.2

[M+K]+

406.141498

179.3

[M+H-H2O]+

350.175600

167.1

[M+HCOO]-

412.176541

179.1

[M+CH3COO]-

426.192191

185.9

[M+Na-2H]-

388.153006

185.4

[M]+

367.17779142

182.3

[M]-

367.17888858

182.3

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

22329-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe