CID 11199000

Accysr

Structural Information

Molecular Formula
C15H19N3O5S
SMILES
CC1=C(N2C(=C(C(=O)N2C1=O)C)CSC[C@@H](C(=O)O)NC(=O)C)C
InChI
InChI=1S/C15H19N3O5S/c1-7-9(3)17-12(8(2)14(21)18(17)13(7)20)6-24-5-11(15(22)23)16-10(4)19/h11H,5-6H2,1-4H3,(H,16,19)(H,22,23)/t11-/m0/s1
InChIKey
OCWISULNZLQXBL-NSHDSACASA-N
Compound name
(2R)-2-acetamido-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

353.10455 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11183 180.5
[M+Na]+ 376.09377 190.6
[M-H]- 352.09727 183.1
[M+NH4]+ 371.13837 195.9
[M+K]+ 392.06771 187.4
[M+H-H2O]+ 336.10181 175.3
[M+HCOO]- 398.10275 196.1
[M+CH3COO]- 412.11840 214.9
[M+Na-2H]- 374.07922 175.7
[M]+ 353.10400 189.9
[M]- 353.10510 189.9
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.