CID 135462917

Pa-1806

Structural Information

Molecular Formula
C19H17N7O10S2
SMILES
C[C@@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OCC2=NC3=CC(=C(C=C3N=C2C(=O)O)O)O)/C4=CSC(=N4)N
InChI
InChI=1S/C19H17N7O10S2/c1-6-13(17(30)26(6)38(33,34)35)24-16(29)14(10-5-37-19(20)23-10)25-36-4-9-15(18(31)32)22-8-3-12(28)11(27)2-7(8)21-9/h2-3,5-6,13,27-28H,4H2,1H3,(H2,20,23)(H,24,29)(H,31,32)(H,33,34,35)/b25-14-/t6-,13+/m1/s1
InChIKey
FAUHVXXXXAHABE-VHLYPECSSA-N
Compound name
3-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxymethyl]-6,7-dihydroxyquinoxaline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

567.04785 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.05513 223.1
[M+Na]+ 590.03707 229.6
[M+NH4]+ 585.08167 226.6
[M+K]+ 606.01101 226.3
[M-H]- 566.04057 220.2
[M+Na-2H]- 588.02252 238.7
[M]+ 567.04730 224.6
[M]- 567.04840 224.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.