CID 3010005

(1s,2s)-1,2-bis(5-propoxy-1h-benzimidazol-2-yl)ethane-1,2-diol

Structural Information

Molecular Formula
C22H26N4O4
SMILES
CCCOC1=CC2=C(C=C1)N=C(N2)[C@@H]([C@H](C3=NC4=C(N3)C=C(C=C4)OCCC)O)O
InChI
InChI=1S/C22H26N4O4/c1-3-9-29-13-5-7-15-17(11-13)25-21(23-15)19(27)20(28)22-24-16-8-6-14(30-10-4-2)12-18(16)26-22/h5-8,11-12,19-20,27-28H,3-4,9-10H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/m1/s1
InChIKey
NJEOBRAJXBMBBA-WOJBJXKFSA-N
Compound name
(1S,2S)-1,2-bis(6-propoxy-1H-benzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20268 196.8
[M+Na]+ 433.18462 204.2
[M-H]- 409.18812 196.6
[M+NH4]+ 428.22922 204.9
[M+K]+ 449.15856 197.8
[M+H-H2O]+ 393.19266 187.9
[M+HCOO]- 455.19360 209.6
[M+CH3COO]- 469.20925 204.1
[M+Na-2H]- 431.17007 196.4
[M]+ 410.19485 201.4
[M]- 410.19595 201.4
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.