CID 166799

13390-52-8

Structural Information

Molecular Formula
C31H19NO12S3
SMILES
C1C=C2C3C(=C4C=CC=CC4=C2OS(=O)(=O)O)C=CC5=C3C1=C6C=CC7=C(C8=CC=CC=C8C(=C7C6=N5)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C31H19NO12S3/c33-45(34,35)42-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(44-47(39,40)41)21-8-4-3-7-20(21)30(23)43-46(36,37)38/h1-8,10-14,25H,9H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
YJKRHMDEKDFWKG-UHFFFAOYSA-N
Compound name
(6,13-disulfooxy-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1,3,5,7,9,11,13,15,17(31),18,20,22,24,26,28-pentadecaen-27-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.00696 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.01424 235.3
[M+Na]+ 715.99618 237.7
[M-H]- 691.99968 233.6
[M+NH4]+ 711.04078 235.6
[M+K]+ 731.97012 238.7
[M+H-H2O]+ 676.00422 227.2
[M+HCOO]- 738.00516 227.7
[M+CH3COO]- 752.02081 236.3
[M+Na-2H]- 713.98163 259.3
[M]+ 693.00641 248.4
[M]- 693.00751 248.4
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.