PubChemLite - 71989-18-9 (C24H27NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1

InChIKey

OTKXCALUHMPIGM-FQEVSTJZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic 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]+	426.19112	203.0
[M+Na]+	448.17306	205.9
[M-H]-	424.17656	206.0
[M+NH4]+	443.21766	215.2
[M+K]+	464.14700	203.9
[M+H-H2O]+	408.18110	196.3
[M+HCOO]-	470.18204	218.2
[M+CH3COO]-	484.19769	227.6
[M+Na-2H]-	446.15851	202.9
[M]+	425.18329	207.7
[M]-	425.18439	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.19112

203.0

[M+Na]+

448.17306

205.9

[M-H]-

424.17656

206.0

[M+NH4]+

443.21766

215.2

[M+K]+

464.14700

203.9

[M+H-H2O]+

408.18110

196.3

[M+HCOO]-

470.18204

218.2

[M+CH3COO]-

484.19769

227.6

[M+Na-2H]-

446.15851

202.9

[M]+

425.18329

207.7

[M]-

425.18439

207.7

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

71989-18-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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