PubChemLite - Horhammericine(1+) (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)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-JJGNIUBRSA-N

Compound name

methyl (1R,12S,13R,15S,20R)-12-[(1R)-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]+	369.18088	187.1
[M+Na]+	391.16282	195.5
[M-H]-	367.16632	189.9
[M+NH4]+	386.20742	201.0
[M+K]+	407.13676	190.4
[M+H-H2O]+	351.17086	181.1
[M+HCOO]-	413.17180	191.7
[M+CH3COO]-	427.18745	194.8
[M+Na-2H]-	389.14827	187.8
[M]+	368.17305	190.2
[M]-	368.17415	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.18088

187.1

[M+Na]+

391.16282

195.5

[M-H]-

367.16632

189.9

[M+NH4]+

386.20742

201.0

[M+K]+

407.13676

190.4

[M+H-H2O]+

351.17086

181.1

[M+HCOO]-

413.17180

191.7

[M+CH3COO]-

427.18745

194.8

[M+Na-2H]-

389.14827

187.8

[M]+

368.17305

190.2

[M]-

368.17415

190.2

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

Horhammericine(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe