Tyrosine, n-[[4,6-bis(1,1-dimethylethyl)-2-benzoxazolyl]carbonyl]- (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C2C(=C1)OC(=N2)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)C(C)(C)C

InChI

InChI=1S/C25H30N2O5/c1-24(2,3)15-12-17(25(4,5)6)20-19(13-15)32-22(27-20)21(29)26-18(23(30)31)11-14-7-9-16(28)10-8-14/h7-10,12-13,18,28H,11H2,1-6H3,(H,26,29)(H,30,31)

InChIKey

QWPDWKBCYZMYTG-UHFFFAOYSA-N

Compound name

2-[(4,6-ditert-butyl-1,3-benzoxazole-2-carbonyl)amino]-3-(4-hydroxyphenyl)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]+	439.222756	208.0
[M+Na]+	461.204698	213.4
[M-H]-	437.208204	213.1
[M+NH4]+	456.249303	216.1
[M+K]+	477.178638	211.4
[M+H-H2O]+	421.212740	200.9
[M+HCOO]-	483.213681	221.3
[M+CH3COO]-	497.229331	230.7
[M+Na-2H]-	459.190146	208.9
[M]+	438.21493142	212.8
[M]-	438.21602858	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.222756

208.0

[M+Na]+

461.204698

213.4

[M-H]-

437.208204

213.1

[M+NH4]+

456.249303

216.1

[M+K]+

477.178638

211.4

[M+H-H2O]+

421.212740

200.9

[M+HCOO]-

483.213681

221.3

[M+CH3COO]-

497.229331

230.7

[M+Na-2H]-

459.190146

208.9

[M]+

438.21493142

212.8

[M]-

438.21602858

212.8

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

Tyrosine, n-[[4,6-bis(1,1-dimethylethyl)-2-benzoxazolyl]carbonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe