PubChemLite - 288617-75-4 (C26H31NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H31NO4/c1-3-4-5-6-7-12-17-26(2,24(28)29)27-25(30)31-18-23-21-15-10-8-13-19(21)20-14-9-11-16-22(20)23/h3,8-11,13-16,23H,1,4-7,12,17-18H2,2H3,(H,27,30)(H,28,29)/t26-/m0/s1

InChIKey

MADFVGMQNXRFAF-SANMLTNESA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyldec-9-enoic 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]+	422.23258	207.3
[M+Na]+	444.21452	210.4
[M-H]-	420.21802	209.8
[M+NH4]+	439.25912	219.9
[M+K]+	460.18846	204.9
[M+H-H2O]+	404.22256	199.9
[M+HCOO]-	466.22350	223.5
[M+CH3COO]-	480.23915	228.5
[M+Na-2H]-	442.19997	207.7
[M]+	421.22475	211.2
[M]-	421.22585	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.23258

207.3

[M+Na]+

444.21452

210.4

[M-H]-

420.21802

209.8

[M+NH4]+

439.25912

219.9

[M+K]+

460.18846

204.9

[M+H-H2O]+

404.22256

199.9

[M+HCOO]-

466.22350

223.5

[M+CH3COO]-

480.23915

228.5

[M+Na-2H]-

442.19997

207.7

[M]+

421.22475

211.2

[M]-

421.22585

211.2

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

288617-75-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe