CID 3080378

128055-87-8

Structural Information

Molecular Formula
C16H21N7O5S
SMILES
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CSC[C@H]3C(=O)N
InChI
InChI=1S/C16H21N7O5S/c1-22-12(24)3-9(21-16(22)28)14(26)20-10(2-8-4-18-6-19-8)15(27)23-7-29-5-11(23)13(17)25/h4,6,9-11H,2-3,5,7H2,1H3,(H2,17,25)(H,18,19)(H,20,26)(H,21,28)/t9-,10-,11-/m0/s1
InChIKey
YZOAIMIYGPLRLH-DCAQKATOSA-N
Compound name
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.13248 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13976 194.5
[M+Na]+ 446.12170 196.7
[M-H]- 422.12520 195.4
[M+NH4]+ 441.16630 198.9
[M+K]+ 462.09564 193.2
[M+H-H2O]+ 406.12974 186.3
[M+HCOO]- 468.13068 199.4
[M+CH3COO]- 482.14633 223.2
[M+Na-2H]- 444.10715 186.1
[M]+ 423.13193 188.7
[M]- 423.13303 188.7
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

No patent data available for this compound.