PubChemLite - 77128-72-4 (C25H23NO5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C25H23NO5/c1-30-17-12-10-16(11-13-17)14-23(24(27)28)26-25(29)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1

InChIKey

JYQODLWFOPCSCS-QHCPKHFHSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)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]+	418.16490	199.2
[M+Na]+	440.14684	203.4
[M-H]-	416.15034	205.8
[M+NH4]+	435.19144	211.3
[M+K]+	456.12078	199.4
[M+H-H2O]+	400.15488	190.6
[M+HCOO]-	462.15582	217.5
[M+CH3COO]-	476.17147	226.5
[M+Na-2H]-	438.13229	199.7
[M]+	417.15707	202.4
[M]-	417.15817	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.16490

199.2

[M+Na]+

440.14684

203.4

[M-H]-

416.15034

205.8

[M+NH4]+

435.19144

211.3

[M+K]+

456.12078

199.4

[M+H-H2O]+

400.15488

190.6

[M+HCOO]-

462.15582

217.5

[M+CH3COO]-

476.17147

226.5

[M+Na-2H]-

438.13229

199.7

[M]+

417.15707

202.4

[M]-

417.15817

202.4

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

77128-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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