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]+ 354.111826 180.5
[M+Na]+ 376.093768 190.6
[M-H]- 352.097274 183.1
[M+NH4]+ 371.138373 195.9
[M+K]+ 392.067708 187.4
[M+H-H2O]+ 336.101810 175.3
[M+HCOO]- 398.102751 196.1
[M+CH3COO]- 412.118401 214.9
[M+Na-2H]- 374.079216 175.7
[M]+ 353.10400142 189.9
[M]- 353.10509858 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.