CID 7020902

Thr-val

Structural Information

Molecular Formula
C9H18N2O4
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N)O
InChI
InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKey
CKHWEVXPLJBEOZ-VQVTYTSYSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4651
Patents

218.12666 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13394 152.7
[M+Na]+ 241.11588 155.2
[M-H]- 217.11938 149.4
[M+NH4]+ 236.16048 168.3
[M+K]+ 257.08982 156.1
[M+H-H2O]+ 201.12392 147.0
[M+HCOO]- 263.12486 169.3
[M+CH3COO]- 277.14051 192.1
[M+Na-2H]- 239.10133 148.8
[M]+ 218.12611 148.9
[M]- 218.12721 148.9
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