PubChemLite - 1257849-07-2 (C26H21ClN2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)Cl)C(=O)O

InChI

InChI=1S/C26H21ClN2O4/c27-16-9-10-23-21(12-16)15(13-28-23)11-24(25(30)31)29-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1

InChIKey

ZRVDPQCSRZAYPG-DEOSSOPVSA-N

Compound name

(2S)-3-(5-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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]+	461.12628	207.3
[M+Na]+	483.10822	214.4
[M-H]-	459.11172	213.6
[M+NH4]+	478.15282	219.8
[M+K]+	499.08216	207.2
[M+H-H2O]+	443.11626	200.2
[M+HCOO]-	505.11720	219.8
[M+CH3COO]-	519.13285	215.5
[M+Na-2H]-	481.09367	206.9
[M]+	460.11845	212.5
[M]-	460.11955	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.12628

207.3

[M+Na]+

483.10822

214.4

[M-H]-

459.11172

213.6

[M+NH4]+

478.15282

219.8

[M+K]+

499.08216

207.2

[M+H-H2O]+

443.11626

200.2

[M+HCOO]-

505.11720

219.8

[M+CH3COO]-

519.13285

215.5

[M+Na-2H]-

481.09367

206.9

[M]+

460.11845

212.5

[M]-

460.11955

212.5

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

1257849-07-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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