CID 484686

Schembl2194988

Structural Information

Molecular Formula
C11H20N2O4
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C=O)N
InChI
InChI=1S/C11H20N2O4/c1-7(2)5-9(12)11(17)13-8(6-14)3-4-10(15)16/h6-9H,3-5,12H2,1-2H3,(H,13,17)(H,15,16)/t8-,9-/m0/s1
InChIKey
KLGRRQMSCPDZKQ-IUCAKERBSA-N
Compound name
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

244.1423 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.14958 159.8
[M+Na]+ 267.13152 162.3
[M-H]- 243.13502 157.4
[M+NH4]+ 262.17612 175.0
[M+K]+ 283.10546 162.3
[M+H-H2O]+ 227.13956 153.4
[M+HCOO]- 289.14050 178.3
[M+CH3COO]- 303.15615 198.4
[M+Na-2H]- 265.11697 156.7
[M]+ 244.14175 158.6
[M]- 244.14285 158.6
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