CID 57281443

Thr-ile

Structural Information

Molecular Formula
C10H20N2O4
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1
InChIKey
LUMXICQAOKVQOB-YWIQKCBGSA-N
Compound name
(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2424
Patents

232.1423 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.14958 155.9
[M+Na]+ 255.13152 158.7
[M+NH4]+ 250.17612 158.9
[M+K]+ 271.10546 159.4
[M-H]- 231.13502 151.5
[M+Na-2H]- 253.11697 153.2
[M]+ 232.14175 154.0
[M]- 232.14285 154.0
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