27124-12-5 (C25H32N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2CN(C(=O)CC2C(C1OC)C(=O)OC)CCC3=CNC4=C3C=C(C=C4)OC

InChI

InChI=1S/C25H32N2O7/c1-14(28)34-21-9-16-13-27(22(29)11-19(16)23(24(21)32-3)25(30)33-4)8-7-15-12-26-20-6-5-17(31-2)10-18(15)20/h5-6,10,12,16,19,21,23-24,26H,7-9,11,13H2,1-4H3

InChIKey

BTQSFHGEXFKNQE-UHFFFAOYSA-N

Compound name

methyl 7-acetyloxy-6-methoxy-2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinoline-5-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]+	473.228226	212.4
[M+Na]+	495.210168	216.9
[M-H]-	471.213674	216.0
[M+NH4]+	490.254773	220.5
[M+K]+	511.184108	213.7
[M+H-H2O]+	455.218210	203.2
[M+HCOO]-	517.219151	222.5
[M+CH3COO]-	531.234801	236.6
[M+Na-2H]-	493.195616	207.5
[M]+	472.22040142	216.1
[M]-	472.22149858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.228226

212.4

[M+Na]+

495.210168

216.9

[M-H]-

471.213674

216.0

[M+NH4]+

490.254773

220.5

[M+K]+

511.184108

213.7

[M+H-H2O]+

455.218210

203.2

[M+HCOO]-

517.219151

222.5

[M+CH3COO]-

531.234801

236.6

[M+Na-2H]-

493.195616

207.5

[M]+

472.22040142

216.1

[M]-

472.22149858

216.1

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

27124-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe