PubChemLite - 1334509-86-2 (C27H24N2O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C27H24N2O4/c1-29-15-17(18-8-6-7-13-25(18)29)14-24(26(30)31)28-27(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23-24H,14,16H2,1H3,(H,28,32)(H,30,31)/t24-/m0/s1

InChIKey

GDPXIUSEXJJUGT-DEOSSOPVSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylindol-3-yl)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]+	441.18088	205.8
[M+Na]+	463.16282	211.8
[M-H]-	439.16632	213.3
[M+NH4]+	458.20742	218.7
[M+K]+	479.13676	206.4
[M+H-H2O]+	423.17086	197.5
[M+HCOO]-	485.17180	223.7
[M+CH3COO]-	499.18745	214.3
[M+Na-2H]-	461.14827	205.4
[M]+	440.17305	210.2
[M]-	440.17415	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18088

205.8

[M+Na]+

463.16282

211.8

[M-H]-

439.16632

213.3

[M+NH4]+

458.20742

218.7

[M+K]+

479.13676

206.4

[M+H-H2O]+

423.17086

197.5

[M+HCOO]-

485.17180

223.7

[M+CH3COO]-

499.18745

214.3

[M+Na-2H]-

461.14827

205.4

[M]+

440.17305

210.2

[M]-

440.17415

210.2

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

1334509-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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