CID 3042490

59760-05-3

Structural Information

Molecular Formula
C16H21N7O5
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CC(=O)NC(=O)N3)C(=O)N
InChI
InChI=1S/C16H21N7O5/c17-13(25)11-2-1-3-23(11)15(27)10(4-8-6-18-7-19-8)20-14(26)9-5-12(24)22-16(28)21-9/h6-7,9-11H,1-5H2,(H2,17,25)(H,18,19)(H,20,26)(H2,21,22,24,28)/t9-,10-,11-/m0/s1
InChIKey
WFINBZNSRRTHQC-DCAQKATOSA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.16043 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16771 187.0
[M+Na]+ 414.14965 187.5
[M-H]- 390.15315 186.3
[M+NH4]+ 409.19425 190.9
[M+K]+ 430.12359 184.1
[M+H-H2O]+ 374.15769 177.1
[M+HCOO]- 436.15863 195.1
[M+CH3COO]- 450.17428 216.6
[M+Na-2H]- 412.13510 180.2
[M]+ 391.15988 176.3
[M]- 391.16098 176.3
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.