CID 107475

3918-94-3

Structural Information

Molecular Formula
C10H20N2O3
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKey
KRNYOVHEKOBTEF-YUMQZZPRSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

2150
Patents

216.1474 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.15468 154.4
[M+Na]+ 239.13662 157.1
[M-H]- 215.14012 152.4
[M+NH4]+ 234.18122 170.9
[M+K]+ 255.11056 157.9
[M+H-H2O]+ 199.14466 148.7
[M+HCOO]- 261.14560 171.9
[M+CH3COO]- 275.16125 195.2
[M+Na-2H]- 237.12207 150.5
[M]+ 216.14685 151.5
[M]- 216.14795 151.5
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