PubChemLite - (r)-fmoc-4-amino-5-(1h-indol-3-yl)-pentanoic acid (C28H26N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CCC(=O)O)CC4=CNC5=CC=CC=C54

InChI

InChI=1S/C28H26N2O4/c31-27(32)14-13-19(15-18-16-29-26-12-6-5-7-20(18)26)30-28(33)34-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-12,16,19,25,29H,13-15,17H2,(H,30,33)(H,31,32)/t19-/m1/s1

InChIKey

UOWIRRUTUJSIFI-LJQANCHMSA-N

Compound name

(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic 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]+	455.19655	208.2
[M+Na]+	477.17849	212.4
[M-H]-	453.18199	213.8
[M+NH4]+	472.22309	219.5
[M+K]+	493.15243	206.2
[M+H-H2O]+	437.18653	199.9
[M+HCOO]-	499.18747	224.3
[M+CH3COO]-	513.20312	215.4
[M+Na-2H]-	475.16394	207.8
[M]+	454.18872	210.8
[M]-	454.18982	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19655

208.2

[M+Na]+

477.17849

212.4

[M-H]-

453.18199

213.8

[M+NH4]+

472.22309

219.5

[M+K]+

493.15243

206.2

[M+H-H2O]+

437.18653

199.9

[M+HCOO]-

499.18747

224.3

[M+CH3COO]-

513.20312

215.4

[M+Na-2H]-

475.16394

207.8

[M]+

454.18872

210.8

[M]-

454.18982

210.8

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

(r)-fmoc-4-amino-5-(1h-indol-3-yl)-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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