CID 3010007

(1s,2s)-1,2-bis(5-methoxy-1-propyl-benzimidazol-2-yl)ethane-1,2-diol

Structural Information

Molecular Formula
C24H30N4O4
SMILES
CCCN1C2=C(C=C(C=C2)OC)N=C1[C@@H]([C@H](C3=NC4=C(N3CCC)C=CC(=C4)OC)O)O
InChI
InChI=1S/C24H30N4O4/c1-5-11-27-19-9-7-15(31-3)13-17(19)25-23(27)21(29)22(30)24-26-18-14-16(32-4)8-10-20(18)28(24)12-6-2/h7-10,13-14,21-22,29-30H,5-6,11-12H2,1-4H3/t21-,22-/m1/s1
InChIKey
APNWZBJXTBZPAX-FGZHOGPDSA-N
Compound name
(1S,2S)-1,2-bis(5-methoxy-1-propylbenzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.2267 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23398 208.6
[M+Na]+ 461.21592 217.6
[M-H]- 437.21942 211.3
[M+NH4]+ 456.26052 217.4
[M+K]+ 477.18986 212.2
[M+H-H2O]+ 421.22396 199.2
[M+HCOO]- 483.22490 223.5
[M+CH3COO]- 497.24055 229.3
[M+Na-2H]- 459.20137 206.2
[M]+ 438.22615 218.0
[M]- 438.22725 218.0
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.