CID 44147129

73384-97-1

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 255.1
[M+Na]+ 803.06796 260.5
[M+NH4]+ 798.11256 257.6
[M+K]+ 819.04190 260.2
[M-H]- 779.07146 252.1
[M+Na-2H]- 801.05341 275.8
[M]+ 780.07819 256.0
[M]- 780.07929 256.0
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.