CID 6998031

H-glu-thr-oh

Structural Information

Molecular Formula
C9H16N2O6
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1
InChIKey
JSIQVRIXMINMTA-ZDLURKLDSA-N
Compound name
(4S)-4-amino-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4003
Patents

248.10083 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10811 155.6
[M+Na]+ 271.09005 157.2
[M+NH4]+ 266.13465 157.0
[M+K]+ 287.06399 159.5
[M-H]- 247.09355 149.4
[M+Na-2H]- 269.07550 151.7
[M]+ 248.10028 152.9
[M]- 248.10138 152.9
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