PubChemLite - Dtxsid10553436 (C27H25NO6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C27H25NO6/c29-25(33-16-18-8-2-1-3-9-18)15-14-24(26(30)31)28-27(32)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,30,31)/t24-/m0/s1

InChIKey

HJJURMMMGPQIQP-DEOSSOPVSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic 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]+	460.17546	209.5
[M+Na]+	482.15740	211.5
[M-H]-	458.16090	215.3
[M+NH4]+	477.20200	219.2
[M+K]+	498.13134	208.0
[M+H-H2O]+	442.16544	200.4
[M+HCOO]-	504.16638	226.3
[M+CH3COO]-	518.18203	232.8
[M+Na-2H]-	480.14285	208.8
[M]+	459.16763	212.9
[M]-	459.16873	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17546

209.5

[M+Na]+

482.15740

211.5

[M-H]-

458.16090

215.3

[M+NH4]+

477.20200

219.2

[M+K]+

498.13134

208.0

[M+H-H2O]+

442.16544

200.4

[M+HCOO]-

504.16638

226.3

[M+CH3COO]-

518.18203

232.8

[M+Na-2H]-

480.14285

208.8

[M]+

459.16763

212.9

[M]-

459.16873

212.9

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

Dtxsid10553436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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