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 201.0
[M+Na]+ 482.17587 201.1
[M-H]- 458.17937 202.1
[M+NH4]+ 477.22047 204.0
[M+K]+ 498.14981 201.0
[M+H-H2O]+ 442.18391 191.6
[M+HCOO]- 504.18485 215.6
[M+CH3COO]- 518.20050 237.3
[M+Na-2H]- 480.16132 198.7
[M]+ 459.18610 199.6
[M]- 459.18720 199.6
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