PubChemLite - 1279037-25-0 (C27H25NO4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)[C@@H]2CN(C[C@H]2C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C27H25NO4/c1-17-10-12-18(13-11-17)23-14-28(15-24(23)26(29)30)27(31)32-16-25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25/h2-13,23-25H,14-16H2,1H3,(H,29,30)/t23-,24+/m0/s1

InChIKey

WTOMJMNUCOLQOZ-BJKOFHAPSA-N

Compound name

(3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic 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]+	428.18562	204.3
[M+Na]+	450.16756	216.9
[M+NH4]+	445.21216	211.5
[M+K]+	466.14150	213.1
[M-H]-	426.17106	209.2
[M+Na-2H]-	448.15301	209.1
[M]+	427.17779	207.3
[M]-	427.17889	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.18562

204.3

[M+Na]+

450.16756

216.9

[M+NH4]+

445.21216

211.5

[M+K]+

466.14150

213.1

[M-H]-

426.17106

209.2

[M+Na-2H]-

448.15301

209.1

[M]+

427.17779

207.3

[M]-

427.17889

207.3

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

1279037-25-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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