PubChemLite - 2-[(3s)-2-{[(9h-fluoren-9-yl)methoxy]carbonyl}-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid (C26H23NO4)

Structural Information

Molecular Formula

SMILES

C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)CC(=O)O

InChI

InChI=1S/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m0/s1

InChIKey

ZYNHEOMLCMDTDW-IBGZPJMESA-N

Compound name

2-[(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

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]+	414.17000	199.1
[M+Na]+	436.15194	204.3
[M-H]-	412.15544	204.9
[M+NH4]+	431.19654	211.3
[M+K]+	452.12588	198.2
[M+H-H2O]+	396.15998	189.5
[M+HCOO]-	458.16092	212.2
[M+CH3COO]-	472.17657	206.9
[M+Na-2H]-	434.13739	199.3
[M]+	413.16217	199.0
[M]-	413.16327	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.17000

199.1

[M+Na]+

436.15194

204.3

[M-H]-

412.15544

204.9

[M+NH4]+

431.19654

211.3

[M+K]+

452.12588

198.2

[M+H-H2O]+

396.15998

189.5

[M+HCOO]-

458.16092

212.2

[M+CH3COO]-

472.17657

206.9

[M+Na-2H]-

434.13739

199.3

[M]+

413.16217

199.0

[M]-

413.16327

199.0

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

2-[(3s)-2-{[(9h-fluoren-9-yl)methoxy]carbonyl}-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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