CID 5482410

H-ala-glu-ala-met-oh

Structural Information

Molecular Formula
C16H28N4O7S
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)N
InChI
InChI=1S/C16H28N4O7S/c1-8(17)13(23)19-10(4-5-12(21)22)15(25)18-9(2)14(24)20-11(16(26)27)6-7-28-3/h8-11H,4-7,17H2,1-3H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)/t8-,9-,10-,11-/m0/s1
InChIKey
CKMPCGMZBBDUPK-NAKRPEOUSA-N
Compound name
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.16788 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17516 204.7
[M+Na]+ 443.15710 216.0
[M-H]- 419.16060 213.3
[M+NH4]+ 438.20170 210.2
[M+K]+ 459.13104 209.1
[M+H-H2O]+ 403.16514 190.3
[M+HCOO]- 465.16608 190.8
[M+CH3COO]- 479.18173 233.4
[M+Na-2H]- 441.14255 189.1
[M]+ 420.16733 194.6
[M]- 420.16843 194.6
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.