CID 61143638

(2s)-4-carbamoyl-2-(2-acetamido-3-methylbutanamido)butanoic acid

Structural Information

Molecular Formula
C12H21N3O5
SMILES
CC(C)C(C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C12H21N3O5/c1-6(2)10(14-7(3)16)11(18)15-8(12(19)20)4-5-9(13)17/h6,8,10H,4-5H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)(H,19,20)/t8-,10?/m0/s1
InChIKey
HTEOTGNVHISDKN-PEHGTWAWSA-N
Compound name
(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.14813 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15541 169.2
[M+Na]+ 310.13735 170.3
[M-H]- 286.14085 166.8
[M+NH4]+ 305.18195 182.0
[M+K]+ 326.11129 171.6
[M+H-H2O]+ 270.14539 162.3
[M+HCOO]- 332.14633 186.9
[M+CH3COO]- 346.16198 209.6
[M+Na-2H]- 308.12280 163.7
[M]+ 287.14758 166.9
[M]- 287.14868 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.