PubChemLite - N-alpha-(9-fluorenylmethyloxycarbonyl)-n-alpha-methyl-o-t-butyl-l-tyrosine (C29H31NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)N(C)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C29H31NO5/c1-29(2,3)35-20-15-13-19(14-16-20)17-26(27(31)32)30(4)28(33)34-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26H,17-18H2,1-4H3,(H,31,32)/t26-/m0/s1

InChIKey

WTLSDEYZKFJXFT-SANMLTNESA-N

Compound name

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]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]+	474.22748	217.7
[M+Na]+	496.20942	220.4
[M-H]-	472.21292	225.2
[M+NH4]+	491.25402	228.2
[M+K]+	512.18336	218.0
[M+H-H2O]+	456.21746	209.1
[M+HCOO]-	518.21840	233.4
[M+CH3COO]-	532.23405	240.9
[M+Na-2H]-	494.19487	216.6
[M]+	473.21965	222.8
[M]-	473.22075	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22748

217.7

[M+Na]+

496.20942

220.4

[M-H]-

472.21292

225.2

[M+NH4]+

491.25402

228.2

[M+K]+

512.18336

218.0

[M+H-H2O]+

456.21746

209.1

[M+HCOO]-

518.21840

233.4

[M+CH3COO]-

532.23405

240.9

[M+Na-2H]-

494.19487

216.6

[M]+

473.21965

222.8

[M]-

473.22075

222.8

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

N-alpha-(9-fluorenylmethyloxycarbonyl)-n-alpha-methyl-o-t-butyl-l-tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe