PubChemLite - Boc-his(trt)-oh (C30H31N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C30H31N3O4/c1-29(2,3)37-28(36)32-26(27(34)35)19-25-20-33(21-31-25)30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,26H,19H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1

InChIKey

OYXZPXVCRAAKCM-SANMLTNESA-N

Compound name

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-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]+	498.23873	219.7
[M+Na]+	520.22067	230.4
[M+NH4]+	515.26527	223.5
[M+K]+	536.19461	227.3
[M-H]-	496.22417	224.0
[M+Na-2H]-	518.20612	229.0
[M]+	497.23090	222.3
[M]-	497.23200	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.23873

219.7

[M+Na]+

520.22067

230.4

[M+NH4]+

515.26527

223.5

[M+K]+

536.19461

227.3

[M-H]-

496.22417

224.0

[M+Na-2H]-

518.20612

229.0

[M]+

497.23090

222.3

[M]-

497.23200

222.3

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

Boc-his(trt)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe