Hordatine a (C28H38N8O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O

InChI

InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+

InChIKey

KVYNYRIOAYQBFK-WUXMJOGZSA-N

Compound name

N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

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]+	551.308876	231.7
[M+Na]+	573.290818	229.2
[M-H]-	549.294324	237.7
[M+NH4]+	568.335423	234.5
[M+K]+	589.264758	227.8
[M+H-H2O]+	533.298860	220.2
[M+HCOO]-	595.299801	253.6
[M+CH3COO]-	609.315451	275.1
[M+Na-2H]-	571.276266	228.1
[M]+	550.30105142	227.8
[M]-	550.30214858	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.308876

231.7

[M+Na]+

573.290818

229.2

[M-H]-

549.294324

237.7

[M+NH4]+

568.335423

234.5

[M+K]+

589.264758

227.8

[M+H-H2O]+

533.298860

220.2

[M+HCOO]-

595.299801

253.6

[M+CH3COO]-

609.315451

275.1

[M+Na-2H]-

571.276266

228.1

[M]+

550.30105142

227.8

[M]-

550.30214858

227.8

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

Hordatine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe