Einecs 237-845-1 (C23H33NO3)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@]2([C@H](O1)CC3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(=O)C

InChI

InChI=1S/C23H33NO3/c1-13(25)23-20(27-14(2)24-23)12-19-17-6-5-15-11-16(26)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20,26H,6-12H2,1-4H3/t16-,17+,18-,19?,20+,21-,22-,23+/m0/s1

InChIKey

DZPFGVQQPONIOI-APSXMIGBSA-N

Compound name

1-[(1R,4R,8S,9S,12S,13R,16S)-16-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-8-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]+	372.253306	192.3
[M+Na]+	394.235248	198.9
[M-H]-	370.238754	195.9
[M+NH4]+	389.279853	214.5
[M+K]+	410.209188	193.6
[M+H-H2O]+	354.243290	185.7
[M+HCOO]-	416.244231	197.8
[M+CH3COO]-	430.259881	200.4
[M+Na-2H]-	392.220696	190.6
[M]+	371.24548142	188.5
[M]-	371.24657858	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.253306

192.3

[M+Na]+

394.235248

198.9

[M-H]-

370.238754

195.9

[M+NH4]+

389.279853

214.5

[M+K]+

410.209188

193.6

[M+H-H2O]+

354.243290

185.7

[M+HCOO]-

416.244231

197.8

[M+CH3COO]-

430.259881

200.4

[M+Na-2H]-

392.220696

190.6

[M]+

371.24548142

188.5

[M]-

371.24657858

188.5

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

Einecs 237-845-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe