161452-54-6 (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26N2O5/c1-14(2)11-20(22(27)28)25-21(26)12-24-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t20-/m0/s1

InChIKey

RSMQLXCBGDXRHB-FQEVSTJZSA-N

Compound name

(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoic 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]+	411.191446	198.7
[M+Na]+	433.173388	200.6
[M-H]-	409.176894	201.6
[M+NH4]+	428.217993	210.9
[M+K]+	449.147328	198.2
[M+H-H2O]+	393.181430	191.2
[M+HCOO]-	455.182371	215.7
[M+CH3COO]-	469.198021	229.0
[M+Na-2H]-	431.158836	197.2
[M]+	410.18362142	200.9
[M]-	410.18471858	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.191446

198.7

[M+Na]+

433.173388

200.6

[M-H]-

409.176894

201.6

[M+NH4]+

428.217993

210.9

[M+K]+

449.147328

198.2

[M+H-H2O]+

393.181430

191.2

[M+HCOO]-

455.182371

215.7

[M+CH3COO]-

469.198021

229.0

[M+Na-2H]-

431.158836

197.2

[M]+

410.18362142

200.9

[M]-

410.18471858

200.9

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

161452-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe