PubChemLite - 458l (C27H36N2O8)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=C(C2=C1C(OC2=O)C3C4=C(C(=C(C=C4CCN3C)OC)OC)OC)N)OCC)OCC

InChI

InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3

InChIKey

FPSZSEINEGCRIJ-UHFFFAOYSA-N

Compound name

7-amino-4,5,6-triethoxy-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one

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]+	517.25448	227.4
[M+Na]+	539.23642	234.7
[M-H]-	515.23992	235.1
[M+NH4]+	534.28102	235.0
[M+K]+	555.21036	233.9
[M+H-H2O]+	499.24446	218.2
[M+HCOO]-	561.24540	241.9
[M+CH3COO]-	575.26105	255.1
[M+Na-2H]-	537.22187	222.8
[M]+	516.24665	239.2
[M]-	516.24775	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.25448

227.4

[M+Na]+

539.23642

234.7

[M-H]-

515.23992

235.1

[M+NH4]+

534.28102

235.0

[M+K]+

555.21036

233.9

[M+H-H2O]+

499.24446

218.2

[M+HCOO]-

561.24540

241.9

[M+CH3COO]-

575.26105

255.1

[M+Na-2H]-

537.22187

222.8

[M]+

516.24665

239.2

[M]-

516.24775

239.2

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

458l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe