Horhammericine (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O

InChI

InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11?,15?,17?,19-,20+,21+/m1/s1

InChIKey

QVNXPWJNUKKMHP-SJSDVCPDSA-N

Compound name

methyl (1R,12S,20R)-12-(1-hydroxyethyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-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]+	369.180876	187.1
[M+Na]+	391.162818	195.5
[M-H]-	367.166324	189.9
[M+NH4]+	386.207423	201.0
[M+K]+	407.136758	190.4
[M+H-H2O]+	351.170860	181.1
[M+HCOO]-	413.171801	191.7
[M+CH3COO]-	427.187451	194.8
[M+Na-2H]-	389.148266	187.8
[M]+	368.17305142	190.2
[M]-	368.17414858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.180876

187.1

[M+Na]+

391.162818

195.5

[M-H]-

367.166324

189.9

[M+NH4]+

386.207423

201.0

[M+K]+

407.136758

190.4

[M+H-H2O]+

351.170860

181.1

[M+HCOO]-

413.171801

191.7

[M+CH3COO]-

427.187451

194.8

[M+Na-2H]-

389.148266

187.8

[M]+

368.17305142

190.2

[M]-

368.17414858

190.2

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

Horhammericine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe