CID 101742774

Benzoyl-l-tyrosyl-(1-13c)alanine

Structural Information

Molecular Formula
C19H20N2O5
SMILES
C[C@@H]([13C](=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H20N2O5/c1-12(19(25)26)20-18(24)16(11-13-7-9-15(22)10-8-13)21-17(23)14-5-3-2-4-6-14/h2-10,12,16,22H,11H2,1H3,(H,20,24)(H,21,23)(H,25,26)/t12-,16-/m0/s1/i19+1
InChIKey
PSRCBRUPIDLBSA-WOFBRIANSA-N
Compound name
(2S)-2-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino](113C)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.14056 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14784 183.3
[M+Na]+ 380.12978 184.8
[M-H]- 356.13328 186.5
[M+NH4]+ 375.17438 192.8
[M+K]+ 396.10372 182.7
[M+H-H2O]+ 340.13782 174.7
[M+HCOO]- 402.13876 201.5
[M+CH3COO]- 416.15441 215.2
[M+Na-2H]- 378.11523 182.1
[M]+ 357.14001 181.1
[M]- 357.14111 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.