N-[(1,1-dimethylethoxy)carbonyl]-3-[[(9h-fluoren-9-ylmethoxy)carbonyl]amino]-d-alanine (C23H26N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1

InChIKey

MVWPBNQGEGBGRF-LJQANCHMSA-N

Compound name

(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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]+	427.186356	200.6
[M+Na]+	449.168298	203.1
[M-H]-	425.171804	203.8
[M+NH4]+	444.212903	212.5
[M+K]+	465.142238	201.6
[M+H-H2O]+	409.176340	193.8
[M+HCOO]-	471.177281	217.2
[M+CH3COO]-	485.192931	229.4
[M+Na-2H]-	447.153746	202.0
[M]+	426.17853142	204.3
[M]-	426.17962858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.186356

200.6

[M+Na]+

449.168298

203.1

[M-H]-

425.171804

203.8

[M+NH4]+

444.212903

212.5

[M+K]+

465.142238

201.6

[M+H-H2O]+

409.176340

193.8

[M+HCOO]-

471.177281

217.2

[M+CH3COO]-

485.192931

229.4

[M+Na-2H]-

447.153746

202.0

[M]+

426.17853142

204.3

[M]-

426.17962858

204.3

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

N-[(1,1-dimethylethoxy)carbonyl]-3-[[(9h-fluoren-9-ylmethoxy)carbonyl]amino]-d-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe