CID 78223

4471-37-8

Structural Information

Molecular Formula
C31H17NO9S2
SMILES
C1=CC=C2C(=C1)C3=CC=C4C5=C(C=CC(=C35)C2=O)C6=C(N4)C7=C(C8=CC=CC=C8C(=C7C=C6)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C31H17NO9S2/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(41-43(37,38)39)21-8-4-3-7-20(21)30(23)40-42(34,35)36/h1-14,32H,(H,34,35,36)(H,37,38,39)
InChIKey
XFUHNLLIURBQCG-UHFFFAOYSA-N
Compound name
(27-oxo-6-sulfooxy-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1(31),2(15),3,5,7,9,11,13,17,19,21,23,25,28(32),29-pentadecaen-13-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

611.0345 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.04178 232.8
[M+Na]+ 634.02372 251.1
[M+NH4]+ 629.06832 239.4
[M+K]+ 649.99766 239.5
[M-H]- 610.02722 235.6
[M+Na-2H]- 632.00917 238.4
[M]+ 611.03395 237.7
[M]- 611.03505 237.7
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.