CID 9943049

Thr-his

Structural Information

Molecular Formula
C10H16N4O4
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O
InChI
InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1
InChIKey
WXVIGTAUZBUDPZ-DTLFHODZSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1924
Patents

256.11716 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12444 158.2
[M+Na]+ 279.10638 160.7
[M-H]- 255.10988 154.6
[M+NH4]+ 274.15098 170.3
[M+K]+ 295.08032 159.7
[M+H-H2O]+ 239.11442 150.3
[M+HCOO]- 301.11536 173.8
[M+CH3COO]- 315.13101 192.9
[M+Na-2H]- 277.09183 156.1
[M]+ 256.11661 153.0
[M]- 256.11771 153.0
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