CID 78223

Anthra(2,1,9-mna)naphth(2,3-h)acridin-5(16h)-one, 10,15-bis(sulfooxy)-, disodium salt

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 229.1
[M+Na]+ 634.02372 236.7
[M-H]- 610.02722 231.0
[M+NH4]+ 629.06832 233.7
[M+K]+ 649.99766 234.3
[M+H-H2O]+ 594.03176 218.7
[M+HCOO]- 656.03270 228.8
[M+CH3COO]- 670.04835 233.2
[M+Na-2H]- 632.00917 247.1
[M]+ 611.03395 242.1
[M]- 611.03505 242.1
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.