CID 16681706

250780-40-6

Structural Information

Molecular Formula
C39H38N4O8
SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C(C=C2C)C6=NC7=CC=CC=C7N6C
InChI
InChI=1S/C39H38N4O8/c1-4-9-30-41-31-21(2)18-24(36-40-27-12-7-8-13-28(27)42(36)3)19-29(31)43(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)38(49)51-39-34(46)32(44)33(45)35(50-39)37(47)48/h5-8,10-19,32-35,39,44-46H,4,9,20H2,1-3H3,(H,47,48)/t32-,33-,34+,35-,39-/m0/s1
InChIKey
RCOBUBSULFIXAR-QQPFWGBFSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

690.269 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.276276 262.4
[M+Na]+ 713.258218 266.8
[M-H]- 689.261724 272.6
[M+NH4]+ 708.302823 256.4
[M+K]+ 729.232158 262.9
[M+H-H2O]+ 673.266260 250.4
[M+HCOO]- 735.267201 267.3
[M+CH3COO]- 749.282851 264.7
[M+Na-2H]- 711.243666 252.8
[M]+ 690.26845142 267.6
[M]- 690.26954858 267.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.