CID 6992475

(s)-2-((s)-2-(((benzyloxy)carbonyl)amino)-4-methylpentanamido)propanoic acid

Structural Information

Molecular Formula
C17H24N2O5
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H24N2O5/c1-11(2)9-14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-,14-/m0/s1
InChIKey
CWMXJBNCYBDNTJ-JSGCOSHPSA-N
Compound name
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

336.16852 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.175796 181.8
[M+Na]+ 359.157738 182.6
[M-H]- 335.161244 182.8
[M+NH4]+ 354.202343 193.2
[M+K]+ 375.131678 182.5
[M+H-H2O]+ 319.165780 173.9
[M+HCOO]- 381.166721 199.9
[M+CH3COO]- 395.182371 214.3
[M+Na-2H]- 357.143186 178.7
[M]+ 336.16797142 182.2
[M]- 336.16906858 182.2
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

patents stripe