73840-32-1 (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O

InChI

InChI=1S/C22H28N2O3/c1-2-27-22(26)20-16-11-18-21-15(14-5-3-4-6-17(14)23-21)9-10-24(18)12-13(16)7-8-19(20)25/h3-6,13,16,18-20,23,25H,2,7-12H2,1H3/t13-,16-,18-,19-,20+/m0/s1

InChIKey

ZYVPSCRTENVKPN-ZQCVIMGFSA-N

Compound name

ethyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

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]+	369.217276	187.7
[M+Na]+	391.199218	192.4
[M-H]-	367.202724	188.0
[M+NH4]+	386.243823	201.4
[M+K]+	407.173158	185.5
[M+H-H2O]+	351.207260	178.9
[M+HCOO]-	413.208201	193.9
[M+CH3COO]-	427.223851	194.4
[M+Na-2H]-	389.184666	187.4
[M]+	368.20945142	182.6
[M]-	368.21054858	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.217276

187.7

[M+Na]+

391.199218

192.4

[M-H]-

367.202724

188.0

[M+NH4]+

386.243823

201.4

[M+K]+

407.173158

185.5

[M+H-H2O]+

351.207260

178.9

[M+HCOO]-

413.208201

193.9

[M+CH3COO]-

427.223851

194.4

[M+Na-2H]-

389.184666

187.4

[M]+

368.20945142

182.6

[M]-

368.21054858

182.6

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

73840-32-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe