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]+ 361.14662 179.7
[M+Na]+ 383.12856 178.2
[M+NH4]+ 378.17316 177.9
[M+K]+ 399.10250 185.4
[M-H]- 359.13206 174.9
[M+Na-2H]- 381.11401 174.6
[M]+ 360.13879 176.5
[M]- 360.13989 176.5
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

patents stripe