Lunarine hydrochloride (C25H31N3O4)

Structural Information

Molecular Formula

SMILES

C\1CC2C(=C3C=CC(=O)C=C3O2)CCC(=O)NCC4CC(C=C4)NCC(=O)CNC/C=C1

InChI

InChI=1S/C25H31N3O4/c29-19-7-8-22-21-9-10-25(31)28-14-17-5-6-18(12-17)27-16-20(30)15-26-11-3-1-2-4-23(21)32-24(22)13-19/h1,3,5-8,13,17-18,23,26-27H,2,4,9-12,14-16H2,(H,28,31)/b3-1+

InChIKey

FRLZBSINFWRYRE-HNQUOIGGSA-N

Compound name

(18E)-14-oxa-3,21,25-triazatetracyclo[24.2.1.07,15.08,13]nonacosa-7,9,12,18,27-pentaene-4,11,23-trione

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]+	438.238726	199.1
[M+Na]+	460.220668	201.6
[M-H]-	436.224174	196.6
[M+NH4]+	455.265273	204.4
[M+K]+	476.194608	196.7
[M+H-H2O]+	420.228710	195.6
[M+HCOO]-	482.229651	201.5
[M+CH3COO]-	496.245301	202.6
[M+Na-2H]-	458.206116	193.7
[M]+	437.23090142	186.1
[M]-	437.23199858	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.238726

199.1

[M+Na]+

460.220668

201.6

[M-H]-

436.224174

196.6

[M+NH4]+

455.265273

204.4

[M+K]+

476.194608

196.7

[M+H-H2O]+

420.228710

195.6

[M+HCOO]-

482.229651

201.5

[M+CH3COO]-

496.245301

202.6

[M+Na-2H]-

458.206116

193.7

[M]+

437.23090142

186.1

[M]-

437.23199858

186.1

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

Lunarine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe