CID 3009791

Chembl59641

Structural Information

Molecular Formula
C22H32N4O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C=O)NC(=O)C
InChI
InChI=1S/C22H32N4O5/c1-14(2)11-18(24-15(3)28)22(31)26-19(12-16-7-5-4-6-8-16)21(30)25-17(13-27)9-10-20(23)29/h4-8,13-14,17-19H,9-12H2,1-3H3,(H2,23,29)(H,24,28)(H,25,30)(H,26,31)/t17-,18-,19-/m0/s1
InChIKey
GJIWOTKGDFYMDH-FHWLQOOXSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.23727 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.24455 208.9
[M+Na]+ 455.22649 206.2
[M-H]- 431.22999 209.9
[M+NH4]+ 450.27109 215.6
[M+K]+ 471.20043 206.5
[M+H-H2O]+ 415.23453 199.5
[M+HCOO]- 477.23547 226.6
[M+CH3COO]- 491.25112 241.9
[M+Na-2H]- 453.21194 201.5
[M]+ 432.23672 207.7
[M]- 432.23782 207.7
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