PubChemLite - 524698-40-6 (C28H23NO7)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C(=CC(=O)O2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C28H23NO7/c1-34-17-10-11-18-16(13-26(30)36-25(18)14-17)12-24(27(31)32)29-28(33)35-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,13-14,23-24H,12,15H2,1H3,(H,29,33)(H,31,32)/t24-/m0/s1

InChIKey

UMTJSVFQWCDZCB-DEOSSOPVSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-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]+	486.15474	212.7
[M+Na]+	508.13668	217.9
[M-H]-	484.14018	221.2
[M+NH4]+	503.18128	221.4
[M+K]+	524.11062	215.7
[M+H-H2O]+	468.14472	203.5
[M+HCOO]-	530.14566	228.6
[M+CH3COO]-	544.16131	240.4
[M+Na-2H]-	506.12213	214.1
[M]+	485.14691	219.0
[M]-	485.14801	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15474

212.7

[M+Na]+

508.13668

217.9

[M-H]-

484.14018

221.2

[M+NH4]+

503.18128

221.4

[M+K]+

524.11062

215.7

[M+H-H2O]+

468.14472

203.5

[M+HCOO]-

530.14566

228.6

[M+CH3COO]-

544.16131

240.4

[M+Na-2H]-

506.12213

214.1

[M]+

485.14691

219.0

[M]-

485.14801

219.0

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

524698-40-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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