CID 7010566

H-phe-ile-oh

Structural Information

Molecular Formula
C15H22N2O3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C15H22N2O3/c1-3-10(2)13(15(19)20)17-14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/t10-,12-,13-/m0/s1
InChIKey
JWBLQDDHSDGEGR-DRZSPHRISA-N
Compound name
(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

2352
Patents

278.16306 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.17034 167.9
[M+Na]+ 301.15228 174.1
[M+NH4]+ 296.19688 172.6
[M+K]+ 317.12622 171.5
[M-H]- 277.15578 167.7
[M+Na-2H]- 299.13773 169.9
[M]+ 278.16251 168.1
[M]- 278.16361 168.1
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