PubChemLite - Z-tic-gser-z (C28H29N3O6)

Structural Information

Molecular Formula

SMILES

C1C(N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)NC(CO)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H29N3O6/c32-17-25(30-27(34)36-18-20-9-3-1-4-10-20)29-26(33)24-15-22-13-7-8-14-23(22)16-31(24)28(35)37-19-21-11-5-2-6-12-21/h1-14,24-25,32H,15-19H2,(H,29,33)(H,30,34)

InChIKey

GWPHZFIHODBOGQ-UHFFFAOYSA-N

Compound name

benzyl 3-[[2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-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]+	504.21291	216.2
[M+Na]+	526.19485	215.0
[M-H]-	502.19835	221.8
[M+NH4]+	521.23945	219.0
[M+K]+	542.16879	212.1
[M+H-H2O]+	486.20289	204.1
[M+HCOO]-	548.20383	230.5
[M+CH3COO]-	562.21948	242.0
[M+Na-2H]-	524.18030	216.7
[M]+	503.20508	214.6
[M]-	503.20618	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21291

216.2

[M+Na]+

526.19485

215.0

[M-H]-

502.19835

221.8

[M+NH4]+

521.23945

219.0

[M+K]+

542.16879

212.1

[M+H-H2O]+

486.20289

204.1

[M+HCOO]-

548.20383

230.5

[M+CH3COO]-

562.21948

242.0

[M+Na-2H]-

524.18030

216.7

[M]+

503.20508

214.6

[M]-

503.20618

214.6

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

Z-tic-gser-z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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