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 295.5
[M+Na]+ 1096.9575 311.5
[M-H]- 1072.9610 300.4
[M+NH4]+ 1092.0021 303.0
[M+K]+ 1112.9315 295.6
[M+H-H2O]+ 1056.9656 289.0
[M+HCOO]- 1118.9665 303.4
[M+CH3COO]- 1132.9822 305.1
[M+Na-2H]- 1094.9430 304.6
[M]+ 1073.9678 334.9
[M]- 1073.9688 334.9
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.