CID 18218219

Schembl15011306

Structural Information

Molecular Formula
C12H20N4O3
SMILES
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)N
InChI
InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKey
QNBYCZTZNOVDMI-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1058
Patents

268.15353 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.16081 164.8
[M+Na]+ 291.14275 167.1
[M-H]- 267.14625 162.2
[M+NH4]+ 286.18735 177.3
[M+K]+ 307.11669 165.7
[M+H-H2O]+ 251.15079 156.6
[M+HCOO]- 313.15173 181.0
[M+CH3COO]- 327.16738 198.7
[M+Na-2H]- 289.12820 162.1
[M]+ 268.15298 160.8
[M]- 268.15408 160.8
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