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]+ 358.147836 183.3
[M+Na]+ 380.129778 184.8
[M-H]- 356.133284 186.5
[M+NH4]+ 375.174383 192.8
[M+K]+ 396.103718 182.7
[M+H-H2O]+ 340.137820 174.7
[M+HCOO]- 402.138761 201.5
[M+CH3COO]- 416.154411 215.2
[M+Na-2H]- 378.115226 182.1
[M]+ 357.14001142 181.1
[M]- 357.14110858 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.