CID 5273927

Oxo-(4-{2-[4-(2-oxo-acetyl)-phenyl]-ethyl}-phenyl)-acetaldehyde, di-bisulfite

Structural Information

Molecular Formula
C18H18O10S2
SMILES
C1=CC(=CC=C1CCC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C18H18O10S2/c19-15(17(21)29(23,24)25)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(22)30(26,27)28/h3-10,17-18,21-22H,1-2H2,(H,23,24,25)(H,26,27,28)
InChIKey
NBTIVTBEVPLSAQ-UHFFFAOYSA-N
Compound name
1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-sulfoacetyl)phenyl]ethyl]phenyl]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.03415 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.04143 195.3
[M+Na]+ 481.02337 197.0
[M-H]- 457.02687 194.8
[M+NH4]+ 476.06797 199.6
[M+K]+ 496.99731 193.4
[M+H-H2O]+ 441.03141 188.4
[M+HCOO]- 503.03235 197.4
[M+CH3COO]- 517.04800 217.1
[M+Na-2H]- 479.00882 196.1
[M]+ 458.03360 198.5
[M]- 458.03470 198.5
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.