PubChemLite - N2-((1,1-dimethylethoxy)carbonyl)-n-9h-xanthen-9-yl-l-glutamine (C23H26N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC1C2=CC=CC=C2OC3=CC=CC=C13)C(=O)O

InChI

InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)24-16(21(27)28)12-13-19(26)25-20-14-8-4-6-10-17(14)30-18-11-7-5-9-15(18)20/h4-11,16,20H,12-13H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t16-/m0/s1

InChIKey

HOIIDGIJEPOSLL-INIZCTEOSA-N

Compound name

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic 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]+	427.18636	199.9
[M+Na]+	449.16830	201.8
[M-H]-	425.17180	203.1
[M+NH4]+	444.21290	208.4
[M+K]+	465.14224	201.4
[M+H-H2O]+	409.17634	191.8
[M+HCOO]-	471.17728	213.4
[M+CH3COO]-	485.19293	231.4
[M+Na-2H]-	447.15375	203.2
[M]+	426.17853	202.1
[M]-	426.17963	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.18636

199.9

[M+Na]+

449.16830

201.8

[M-H]-

425.17180

203.1

[M+NH4]+

444.21290

208.4

[M+K]+

465.14224

201.4

[M+H-H2O]+

409.17634

191.8

[M+HCOO]-

471.17728

213.4

[M+CH3COO]-

485.19293

231.4

[M+Na-2H]-

447.15375

203.2

[M]+

426.17853

202.1

[M]-

426.17963

202.1

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

N2-((1,1-dimethylethoxy)carbonyl)-n-9h-xanthen-9-yl-l-glutamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe