CID 7010506

H-phe-met-oh

Structural Information

Molecular Formula
C14H20N2O3S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKey
PYOHODCEOHCZBM-RYUDHWBXSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2501
Patents

296.11948 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12676 170.2
[M+Na]+ 319.10870 172.3
[M-H]- 295.11220 170.7
[M+NH4]+ 314.15330 183.5
[M+K]+ 335.08264 169.2
[M+H-H2O]+ 279.11674 162.6
[M+HCOO]- 341.11768 184.4
[M+CH3COO]- 355.13333 204.2
[M+Na-2H]- 317.09415 167.7
[M]+ 296.11893 169.8
[M]- 296.12003 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe