CID 44232358

Thr-asn

Structural Information

Molecular Formula
C8H15N3O5
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O
InChI
InChI=1S/C8H15N3O5/c1-3(12)6(10)7(14)11-4(8(15)16)2-5(9)13/h3-4,6,12H,2,10H2,1H3,(H2,9,13)(H,11,14)(H,15,16)/t3-,4+,6+/m1/s1
InChIKey
UQTNIFUCMBFWEJ-IWGUZYHVSA-N
Compound name
(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3131
Patents

233.10117 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.10845 152.7
[M+Na]+ 256.09039 154.8
[M-H]- 232.09389 148.9
[M+NH4]+ 251.13499 166.7
[M+K]+ 272.06433 155.9
[M+H-H2O]+ 216.09843 146.2
[M+HCOO]- 278.09937 170.3
[M+CH3COO]- 292.11502 195.7
[M+Na-2H]- 254.07584 148.6
[M]+ 233.10062 147.3
[M]- 233.10172 147.3
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