CID 3010001

Oprea1_076415

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CCOC1=CC2=C(C=C1)N=C(N2)[C@@H]([C@H](C3=NC4=C(N3)C=C(C=C4)OCC)O)O
InChI
InChI=1S/C20H22N4O4/c1-3-27-11-5-7-13-15(9-11)23-19(21-13)17(25)18(26)20-22-14-8-6-12(28-4-2)10-16(14)24-20/h5-10,17-18,25-26H,3-4H2,1-2H3,(H,21,23)(H,22,24)/t17-,18-/m1/s1
InChIKey
ASQGYBJQMRHOEF-QZTJIDSGSA-N
Compound name
(1S,2S)-1,2-bis(6-ethoxy-1H-benzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1641 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 188.2
[M+Na]+ 405.15332 196.6
[M-H]- 381.15682 188.5
[M+NH4]+ 400.19792 197.5
[M+K]+ 421.12726 190.6
[M+H-H2O]+ 365.16136 179.7
[M+HCOO]- 427.16230 201.8
[M+CH3COO]- 441.17795 196.4
[M+Na-2H]- 403.13877 188.9
[M]+ 382.16355 192.3
[M]- 382.16465 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.