CID 10006540

Rwf5dlz74f

Structural Information

Molecular Formula
C22H20N2O9S
SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)/C(=C\C3=CC=CC=N3)/C2=O)C(=O)O)COC(=O)CC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C22H20N2O9S/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30)/b14-10-/t18-,20+,22-/m0/s1
InChIKey
YNTFTTQGRLUAOE-MPSDLUJOSA-N
Compound name
(2S,3R,5R,6Z)-3-[[2-(3,4-dihydroxyphenyl)acetyl]oxymethyl]-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

4
Patents

488.08896 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.09624 210.8
[M+Na]+ 511.07818 214.5
[M+NH4]+ 506.12278 210.8
[M+K]+ 527.05212 210.7
[M-H]- 487.08168 206.3
[M+Na-2H]- 509.06363 211.4
[M]+ 488.08841 209.0
[M]- 488.08951 209.0
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

patents stripe