CID 44147129

Ethanesulfonic acid, 2-((1,1-dioxido-6'-((2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)ethyl)amino)spiro(3h-2,1-benzoxathiole-3,9'-(9h)xanthen)-3'-yl)methylamino)-

Structural Information

Molecular Formula
C32H32N2O13S4
SMILES
CN(CCS(=O)(=O)O)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)NCCC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)C6=CC=CC=C6S(=O)(=O)O3
InChI
InChI=1S/C32H32N2O13S4/c1-34(16-18-49(37,38)39)24-9-13-27-30(21-24)46-29-20-23(8-12-26(29)32(27)28-4-2-3-5-31(28)50(40,41)47-32)33-15-14-22-6-10-25(11-7-22)48(35,36)19-17-45-51(42,43)44/h2-13,20-21,33H,14-19H2,1H3,(H,37,38,39)(H,42,43,44)
InChIKey
AHAHQZNVJHFDEH-UHFFFAOYSA-N
Compound name
2-[[1,1-dioxo-6'-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylamino]spiro[2,1lambda6-benzoxathiole-3,9'-xanthene]-3'-yl]-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.07874 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.08602 237.2
[M+Na]+ 803.06796 249.9
[M-H]- 779.07146 241.3
[M+NH4]+ 798.11256 244.0
[M+K]+ 819.04190 239.9
[M+H-H2O]+ 763.07600 229.3
[M+HCOO]- 825.07694 245.6
[M+CH3COO]- 839.09259 277.7
[M+Na-2H]- 801.05341 255.5
[M]+ 780.07819 271.5
[M]- 780.07929 271.5
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.