CID 81321

2519-28-0

Structural Information

Molecular Formula
C28H16Cl2N2O16S4
SMILES
C1=CC=C2C(=C1)C(=C3C=C(C4=C(C3=C2OS(=O)(=O)O)NC5=C(N4)C6=C(C7=CC=CC=C7C(=C6C=C5Cl)OS(=O)(=O)O)OS(=O)(=O)O)Cl)OS(=O)(=O)O
InChI
InChI=1S/C28H16Cl2N2O16S4/c29-17-9-15-19(27(47-51(39,40)41)13-7-3-1-5-11(13)25(15)45-49(33,34)35)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(46-50(36,37)38)12-6-2-4-8-14(12)28(20)48-52(42,43)44/h1-10,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
HKPIBNMOFBOZQN-UHFFFAOYSA-N
Compound name
(15,30-dichloro-5,20,27-trisulfooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-12-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

833.876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.88328 225.5
[M+Na]+ 856.86522 239.7
[M-H]- 832.86872 226.1
[M+NH4]+ 851.90982 231.2
[M+K]+ 872.83916 223.8
[M+H-H2O]+ 816.87326 217.5
[M+HCOO]- 878.87420 233.3
[M+CH3COO]- 892.88985 237.0
[M+Na-2H]- 854.85067 235.9
[M]+ 833.87545 255.0
[M]- 833.87655 255.0
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.