CID 25099093

38837-70-6

Structural Information

Molecular Formula
C12H21N3O6
SMILES
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,10-/m0/s1
InChIKey
HJXBLWNEFLKSSL-XVKPBYJWSA-N
Compound name
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

434
Patents

303.14304 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15032 170.4
[M+Na]+ 326.13226 170.4
[M+NH4]+ 321.17686 192.4
[M+K]+ 342.10620 172.8
[M-H]- 302.13576 164.3
[M+Na-2H]- 324.11771 165.6
[M]+ 303.14249 167.3
[M]- 303.14359 167.3
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