CID 6451244

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

Structural Information

Molecular Formula
C31H15Cl2NO9S2
SMILES
C1=CC=C2C(=C1)C3=C(C(=C4C5=C(C=CC(=C53)C2=O)C6=C(N4)C7=C(C8=CC=CC=C8C(=C7C=C6)OS(=O)(=O)O)OS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C31H15Cl2NO9S2/c32-25-22-13-5-1-2-6-16(13)29(35)19-11-9-14-15-10-12-20-24(27(15)34-28(26(25)33)23(14)21(19)22)31(43-45(39,40)41)18-8-4-3-7-17(18)30(20)42-44(36,37)38/h1-12,34H,(H,36,37,38)(H,39,40,41)
InChIKey
PTFQRBTVPIJASH-UHFFFAOYSA-N
Compound name
(18,19-dichloro-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
1
Annotation Hits

0
References

0
Patents

678.95654 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.96382 248.4
[M+Na]+ 701.94576 268.3
[M+NH4]+ 696.99036 255.3
[M+K]+ 717.91970 255.1
[M-H]- 677.94926 251.5
[M+Na-2H]- 699.93121 253.1
[M]+ 678.95599 254.1
[M]- 678.95709 254.1
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.