CID 3009991

Schembl7793308

Structural Information

Molecular Formula
C18H18N4O4
SMILES
COC1=CC2=C(C=C1)N=C(N2)[C@@H]([C@H](C3=NC4=C(N3)C=C(C=C4)OC)O)O
InChI
InChI=1S/C18H18N4O4/c1-25-9-3-5-11-13(7-9)21-17(19-11)15(23)16(24)18-20-12-6-4-10(26-2)8-14(12)22-18/h3-8,15-16,23-24H,1-2H3,(H,19,21)(H,20,22)/t15-,16-/m1/s1
InChIKey
MZMNCFAGSTVAOQ-HZPDHXFCSA-N
Compound name
(1S,2S)-1,2-bis(6-methoxy-1H-benzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

354.1328 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14008 179.6
[M+Na]+ 377.12202 189.0
[M-H]- 353.12552 180.2
[M+NH4]+ 372.16662 190.1
[M+K]+ 393.09596 183.3
[M+H-H2O]+ 337.13006 171.5
[M+HCOO]- 399.13100 193.9
[M+CH3COO]- 413.14665 188.7
[M+Na-2H]- 375.10747 181.3
[M]+ 354.13225 183.1
[M]- 354.13335 183.1
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

patents stripe