CID 3621685

2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CC(C)CC(C(=O)NC(CO)C(=O)O)N
InChI
InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKey
XGDCYUQSFDQISZ-UHFFFAOYSA-N
Compound name
2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

125
Patents

218.12666 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13394 152.6
[M+Na]+ 241.11588 155.3
[M-H]- 217.11938 149.1
[M+NH4]+ 236.16048 168.2
[M+K]+ 257.08982 155.5
[M+H-H2O]+ 201.12392 146.7
[M+HCOO]- 263.12486 170.1
[M+CH3COO]- 277.14051 191.0
[M+Na-2H]- 239.10133 149.9
[M]+ 218.12611 149.4
[M]- 218.12721 149.4
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