CID 3010002

[(1s,2s)-2-acetoxy-1,2-bis(5-methoxy-1h-benzimidazol-2-yl)ethyl] acetate

Structural Information

Molecular Formula
C22H22N4O6
SMILES
CC(=O)O[C@@H](C1=NC2=C(N1)C=C(C=C2)OC)[C@H](C3=NC4=C(N3)C=C(C=C4)OC)OC(=O)C
InChI
InChI=1S/C22H22N4O6/c1-11(27)31-19(21-23-15-7-5-13(29-3)9-17(15)25-21)20(32-12(2)28)22-24-16-8-6-14(30-4)10-18(16)26-22/h5-10,19-20H,1-4H3,(H,23,25)(H,24,26)/t19-,20-/m1/s1
InChIKey
QESKQEJTHUYHNU-WOJBJXKFSA-N
Compound name
[(1S,2S)-2-acetyloxy-1,2-bis(6-methoxy-1H-benzimidazol-2-yl)ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.15393 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16121 200.5
[M+Na]+ 461.14315 207.9
[M-H]- 437.14665 203.3
[M+NH4]+ 456.18775 208.2
[M+K]+ 477.11709 204.8
[M+H-H2O]+ 421.15119 191.5
[M+HCOO]- 483.15213 214.9
[M+CH3COO]- 497.16778 224.9
[M+Na-2H]- 459.12860 199.2
[M]+ 438.15338 208.5
[M]- 438.15448 208.5
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.