CID 117947861

Schembl16561730

Structural Information

Molecular Formula
C12H20N6O7
SMILES
CC([C@@H](C(=O)O)NC(=O)N[C@@H](CC(=O)N)C1=NN=C(O1)[C@H](CO)N)O
InChI
InChI=1S/C12H20N6O7/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-18-17-9(25-10)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4?,5-,6-,8-/m0/s1
InChIKey
HODUKYLKCHJNCA-WHFCDURNSA-N
Compound name
(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

360.13934 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.146616 180.7
[M+Na]+ 383.128558 180.6
[M-H]- 359.132064 177.9
[M+NH4]+ 378.173163 186.2
[M+K]+ 399.102498 183.2
[M+H-H2O]+ 343.136600 171.4
[M+HCOO]- 405.137541 195.0
[M+CH3COO]- 419.153191 219.7
[M+Na-2H]- 381.114006 176.2
[M]+ 360.13879142 176.9
[M]- 360.13988858 176.9
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.