CID 3080395

N-((hexahydro-2,6-dioxo-1-pentyl-4-pyrimidinyl)carbonyl)-l-histidyl-l-prolinamide hydrate

Structural Information

Molecular Formula
C21H31N7O5
SMILES
CCCCCN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C21H31N7O5/c1-2-3-4-7-28-17(29)10-14(26-21(28)33)19(31)25-15(9-13-11-23-12-24-13)20(32)27-8-5-6-16(27)18(22)30/h11-12,14-16H,2-10H2,1H3,(H2,22,30)(H,23,24)(H,25,31)(H,26,33)/t14-,15-,16-/m0/s1
InChIKey
YLWYFUSTRGCWQL-JYJNAYRXSA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1-pentyl-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.23868 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.24596 205.3
[M+Na]+ 484.22790 206.8
[M+NH4]+ 479.27250 204.3
[M+K]+ 500.20184 211.2
[M-H]- 460.23140 202.4
[M+Na-2H]- 482.21335 203.0
[M]+ 461.23813 203.3
[M]- 461.23923 203.3
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.