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 233.6
[M+Na]+ 701.94576 243.3
[M-H]- 677.94926 236.5
[M+NH4]+ 696.99036 238.3
[M+K]+ 717.91970 242.3
[M+H-H2O]+ 661.95380 226.2
[M+HCOO]- 723.95474 225.9
[M+CH3COO]- 737.97039 238.1
[M+Na-2H]- 699.93121 250.4
[M]+ 678.95599 252.0
[M]- 678.95709 252.0
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.