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]+ 691.27628 262.4
[M+Na]+ 713.25822 266.8
[M-H]- 689.26172 272.6
[M+NH4]+ 708.30282 256.4
[M+K]+ 729.23216 262.9
[M+H-H2O]+ 673.26626 250.4
[M+HCOO]- 735.26720 267.3
[M+CH3COO]- 749.28285 264.7
[M+Na-2H]- 711.24367 252.8
[M]+ 690.26845 267.6
[M]- 690.26955 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.