CID 168127

23594-58-3

Structural Information

Molecular Formula
C45H26N2O17S4
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=C(C3=C2OS(=O)(=O)O)NC4=CC5=C(C=C4)C6=CC=C7C8=C(C=CC(=C68)C5=O)C9=C(N7)C1=C(C2=CC=CC=C2C(=C1C=C9)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C45H26N2O17S4/c48-41-30-16-14-24-25-15-17-32-39(45(64-68(58,59)60)29-9-4-2-7-27(29)43(32)62-66(52,53)54)40(25)47-35-19-18-23(36(30)37(24)35)22-13-12-21(20-33(22)41)46-34-11-5-10-31-38(34)44(63-67(55,56)57)28-8-3-1-6-26(28)42(31)61-65(49,50)51/h1-20,46-47H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
NMHDUDUZAVHUAN-UHFFFAOYSA-N
Compound name
[24-[(9,10-disulfooxyanthracen-1-yl)amino]-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(26),22,24,28(32),29-pentadecaen-13-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

994.0114 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.01868 290.9
[M+Na]+ 1017.0006 306.8
[M-H]- 993.00412 295.2
[M+NH4]+ 1012.0452 298.3
[M+K]+ 1032.9746 291.2
[M+H-H2O]+ 977.00866 283.0
[M+HCOO]- 1039.0096 298.9
[M+CH3COO]- 1053.0253 300.8
[M+Na-2H]- 1014.9861 300.3
[M]+ 994.01085 331.6
[M]- 994.01195 331.6
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.