1822505-56-5 (C26H30N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC(C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C26H30N2O6/c1-26(2,3)34-25(32)28-13-16(14-28)12-22(23(29)30)27-24(31)33-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15H2,1-3H3,(H,27,31)(H,29,30)

InChIKey

PCSWKRBWODDRJK-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]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]+	467.217676	216.5
[M+Na]+	489.199618	216.2
[M-H]-	465.203124	220.6
[M+NH4]+	484.244223	218.7
[M+K]+	505.173558	217.8
[M+H-H2O]+	449.207660	202.4
[M+HCOO]-	511.208601	227.3
[M+CH3COO]-	525.224251	236.9
[M+Na-2H]-	487.185066	213.5
[M]+	466.20985142	227.6
[M]-	466.21094858	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.217676

216.5

[M+Na]+

489.199618

216.2

[M-H]-

465.203124

220.6

[M+NH4]+

484.244223

218.7

[M+K]+

505.173558

217.8

[M+H-H2O]+

449.207660

202.4

[M+HCOO]-

511.208601

227.3

[M+CH3COO]-

525.224251

236.9

[M+Na-2H]-

487.185066

213.5

[M]+

466.20985142

227.6

[M]-

466.21094858

227.6

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

1822505-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe