PubChemLite - 41957-54-4 (C27H30N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2CCC3=C(C2)C=CC=C3NC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C27H30N2O5/c1-31-21-10-8-18(9-11-21)16-29-13-12-22-19(17-29)6-5-7-23(22)28-27(30)20-14-24(32-2)26(34-4)25(15-20)33-3/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,28,30)

InChIKey

ATEMWVFNMRXEHL-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzamide

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]+	463.22276	214.1
[M+Na]+	485.20470	218.8
[M-H]-	461.20820	222.5
[M+NH4]+	480.24930	221.1
[M+K]+	501.17864	215.0
[M+H-H2O]+	445.21274	201.6
[M+HCOO]-	507.21368	231.3
[M+CH3COO]-	521.22933	239.9
[M+Na-2H]-	483.19015	214.1
[M]+	462.21493	218.1
[M]-	462.21603	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.22276

214.1

[M+Na]+

485.20470

218.8

[M-H]-

461.20820

222.5

[M+NH4]+

480.24930

221.1

[M+K]+

501.17864

215.0

[M+H-H2O]+

445.21274

201.6

[M+HCOO]-

507.21368

231.3

[M+CH3COO]-

521.22933

239.9

[M+Na-2H]-

483.19015

214.1

[M]+

462.21493

218.1

[M]-

462.21603

218.1

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

41957-54-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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