CID 7016067

Thr-asp

Structural Information

Molecular Formula
C8H14N2O6
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O
InChI
InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,4+,6+/m1/s1
InChIKey
IOWJRKAVLALBQB-IWGUZYHVSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3286
Patents

234.08519 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09247 151.2
[M+Na]+ 257.07441 153.7
[M-H]- 233.07791 146.5
[M+NH4]+ 252.11901 165.0
[M+K]+ 273.04835 154.6
[M+H-H2O]+ 217.08245 145.3
[M+HCOO]- 279.08339 167.2
[M+CH3COO]- 293.09904 190.7
[M+Na-2H]- 255.05986 147.6
[M]+ 234.08464 147.3
[M]- 234.08574 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