CID 3080385

L-prolinamide, n-((hexahydro-1-butyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-l-histidyl-, hydrate

Structural Information

Molecular Formula
C20H29N7O5
SMILES
CCCCN1C(=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/C20H29N7O5/c1-2-3-6-27-16(28)9-13(25-20(27)32)18(30)24-14(8-12-10-22-11-23-12)19(31)26-7-4-5-15(26)17(21)29/h10-11,13-15H,2-9H2,1H3,(H2,21,29)(H,22,23)(H,24,30)(H,25,32)/t13-,14-,15-/m0/s1
InChIKey
TWGVFEWQAQUOKJ-KKUMJFAQSA-N
Compound name
(4S)-1-butyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.22302 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.23030 203.5
[M+Na]+ 470.21224 203.5
[M-H]- 446.21574 203.8
[M+NH4]+ 465.25684 206.1
[M+K]+ 486.18618 200.1
[M+H-H2O]+ 430.22028 193.3
[M+HCOO]- 492.22122 211.7
[M+CH3COO]- 506.23687 231.2
[M+Na-2H]- 468.19769 194.7
[M]+ 447.22247 196.2
[M]- 447.22357 196.2
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.