CID 189008

7763-65-7

Structural Information

Molecular Formula
C12H20N4O3
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)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)/t9-,10-/m0/s1
InChIKey
MMFKFJORZBJVNF-UWVGGRQHSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

4054
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 163.2
[M+Na]+ 291.14275 166.8
[M+NH4]+ 286.18735 166.0
[M+K]+ 307.11669 168.3
[M-H]- 267.14625 159.9
[M+Na-2H]- 289.12820 162.8
[M]+ 268.15298 161.8
[M]- 268.15408 161.8
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