CID 7021828

H-thr-leu-oh

Structural Information

Molecular Formula
C10H20N2O4
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N)O
InChI
InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1
InChIKey
BQBCIBCLXBKYHW-CSMHCCOUSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5875
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 157.3
[M+Na]+ 255.13152 159.4
[M-H]- 231.13502 153.8
[M+NH4]+ 250.17612 172.3
[M+K]+ 271.10546 160.0
[M+H-H2O]+ 215.13956 151.4
[M+HCOO]- 277.14050 173.5
[M+CH3COO]- 291.15615 195.1
[M+Na-2H]- 253.11697 152.9
[M]+ 232.14175 153.9
[M]- 232.14285 153.9
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