CID 56842798

34328-00-2

Structural Information

Molecular Formula
C23H23N3O6S2
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C\C=C\3/N(C4=CC=CC=C4O3)CCCS(=O)(=O)O)/N(C2=S)CCO
InChI
InChI=1S/C23H23N3O6S2/c27-15-14-25-19(22(28)26(23(25)33)17-7-2-1-3-8-17)11-12-21-24(13-6-16-34(29,30)31)18-9-4-5-10-20(18)32-21/h1-5,7-12,27H,6,13-16H2,(H,29,30,31)/b19-11+,21-12+
InChIKey
BVNNJIYVDGEVEG-NDCXBJOESA-N
Compound name
3-[(2E)-2-[(2E)-2-[3-(2-hydroxyethyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

501.1028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.11008 218.8
[M+Na]+ 524.09202 226.6
[M-H]- 500.09552 223.8
[M+NH4]+ 519.13662 224.7
[M+K]+ 540.06596 219.7
[M+H-H2O]+ 484.10006 213.6
[M+HCOO]- 546.10100 222.4
[M+CH3COO]- 560.11665 229.7
[M+Na-2H]- 522.07747 214.2
[M]+ 501.10225 223.0
[M]- 501.10335 223.0
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.