CID 154699779

Ns00117918

Structural Information

Molecular Formula
C30H29N6O9
SMILES
CCOC1=[N+](C2=C(C=CC=C2N1)C(=O)O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN(N=N5)C6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-36(33-26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H2,40,41,42,43)/p+1/t22-,23-,24+,25-,27?/m0/s1
InChIKey
DKFREKVMLYJKFG-XOEMIVIESA-O
Compound name
3-[[4-[2-[2-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxy-1H-benzimidazol-3-ium-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.1996 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.20688 220.0
[M+Na]+ 640.18882 229.1
[M-H]- 616.19232 212.3
[M+NH4]+ 635.23342 222.2
[M+K]+ 656.16276 232.0
[M+H-H2O]+ 600.19686 229.5
[M+HCOO]- 662.19780 224.2
[M+CH3COO]- 676.21345 246.7
[M+Na-2H]- 638.17427 221.3
[M]+ 617.19905 249.1
[M]- 617.20015 249.1
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.