PubChemLite - Boc-tyr(2-br-z)-oh (C22H24BrNO7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OC(=O)OCC2=CC=CC=C2Br)C(=O)O

InChI

InChI=1S/C22H24BrNO7/c1-22(2,3)31-20(27)24-18(19(25)26)12-14-8-10-16(11-9-14)30-21(28)29-13-15-6-4-5-7-17(15)23/h4-11,18H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1

InChIKey

UYWMYJQSTUVRHR-SFHVURJKSA-N

Compound name

(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-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]+	494.08088	199.4
[M+Na]+	516.06282	198.5
[M+NH4]+	511.10742	199.1
[M+K]+	532.03676	201.8
[M-H]-	492.06632	197.9
[M+Na-2H]-	514.04827	199.8
[M]+	493.07305	197.2
[M]-	493.07415	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.08088

199.4

[M+Na]+

516.06282

198.5

[M+NH4]+

511.10742

199.1

[M+K]+

532.03676

201.8

[M-H]-

492.06632

197.9

[M+Na-2H]-

514.04827

199.8

[M]+

493.07305

197.2

[M]-

493.07415

197.2

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

Boc-tyr(2-br-z)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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