CID 122535663

Schembl18071549

Structural Information

Molecular Formula
C20H25N7O6
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C3=NN=C(O3)[C@H](CO)NC(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C20H25N7O6/c21-12(7-10-8-23-13-4-2-1-3-11(10)13)17-26-27-18(33-17)15(9-28)25-20(32)24-14(19(30)31)5-6-16(22)29/h1-4,8,12,14-15,23,28H,5-7,9,21H2,(H2,22,29)(H,30,31)(H2,24,25,32)/t12-,14-,15-/m0/s1
InChIKey
WXNTYOHOKYKDDS-QEJZJMRPSA-N
Compound name
(2S)-5-amino-2-[[(1S)-1-[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

459.18665 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.19393 202.6
[M+Na]+ 482.17587 204.1
[M+NH4]+ 477.22047 201.8
[M+K]+ 498.14981 210.3
[M-H]- 458.17937 201.4
[M+Na-2H]- 480.16132 200.9
[M]+ 459.18610 201.1
[M]- 459.18720 201.1
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