CID 159602

85409-34-3

Structural Information

Molecular Formula
C45H26N2O20S5
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=C(C3=C2OS(=O)(=O)O)NC4=CC5=C(C6=C7C(=C5C=C4)C=CC8=C7C(=C9C=CC1=C(C2=CC=CC=C2C(=C1C9=N8)OS(=O)(=O)O)OS(=O)(=O)O)C=C6)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C45H26N2O20S5/c48-68(49,50)63-41-26-6-1-3-8-28(26)44(66-71(57,58)59)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(33(22)20-21)65-70(54,55)56)25-15-17-32-39(40(25)47-35)45(67-72(60,61)62)29-9-4-2-7-27(29)42(32)64-69(51,52)53/h1-20,46H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
USTKQIHGMDRTIL-UHFFFAOYSA-N
Compound name
[24-[(9,10-disulfooxyanthracen-1-yl)amino]-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(32),29-hexadecaen-27-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1073.9683 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.9756 287.4
[M+Na]+ 1096.9575 295.8
[M+NH4]+ 1092.0021 292.3
[M+K]+ 1112.9315 297.0
[M-H]- 1072.9610 290.0
[M+Na-2H]- 1094.9430 310.3
[M]+ 1073.9678 291.3
[M]- 1073.9688 291.3
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.