CID 3080394

128083-58-9

Structural Information

Molecular Formula
C19H25N7O5
SMILES
C=CCN1C(=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/C19H25N7O5/c1-2-5-26-15(27)8-12(24-19(26)31)17(29)23-13(7-11-9-21-10-22-11)18(30)25-6-3-4-14(25)16(20)28/h2,9-10,12-14H,1,3-8H2,(H2,20,28)(H,21,22)(H,23,29)(H,24,31)/t12-,13-,14-/m0/s1
InChIKey
NHWDWMDANWRCQV-IHRRRGAJSA-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-prop-2-enyl-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1917 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.19898 199.3
[M+Na]+ 454.18092 200.0
[M-H]- 430.18442 199.7
[M+NH4]+ 449.22552 202.4
[M+K]+ 470.15486 196.1
[M+H-H2O]+ 414.18896 189.2
[M+HCOO]- 476.18990 207.9
[M+CH3COO]- 490.20555 227.8
[M+Na-2H]- 452.16637 190.8
[M]+ 431.19115 190.9
[M]- 431.19225 190.9
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.