PubChemLite - 852288-18-7 (C27H25NO6)

Structural Information

Molecular Formula

SMILES

CC1(OC2=C(O1)C=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C

InChI

InChI=1S/C27H25NO6/c1-27(2)33-23-12-11-16(14-24(23)34-27)13-22(25(29)30)28-26(31)32-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-12,14,21-22H,13,15H2,1-2H3,(H,28,31)(H,29,30)/t22-/m0/s1

InChIKey

SHZLOTJPHMTVDI-QFIPXVFZSA-N

Compound name

(2S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	460.17546	209.8
[M+Na]+	482.15740	215.4
[M-H]-	458.16090	219.3
[M+NH4]+	477.20200	222.6
[M+K]+	498.13134	213.8
[M+H-H2O]+	442.16544	203.4
[M+HCOO]-	504.16638	224.6
[M+CH3COO]-	518.18203	218.5
[M+Na-2H]-	480.14285	210.1
[M]+	459.16763	215.5
[M]-	459.16873	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17546

209.8

[M+Na]+

482.15740

215.4

[M-H]-

458.16090

219.3

[M+NH4]+

477.20200

222.6

[M+K]+

498.13134

213.8

[M+H-H2O]+

442.16544

203.4

[M+HCOO]-

504.16638

224.6

[M+CH3COO]-

518.18203

218.5

[M+Na-2H]-

480.14285

210.1

[M]+

459.16763

215.5

[M]-

459.16873

215.5

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

852288-18-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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