CID 484132

Chembl495474

Structural Information

Molecular Formula
C22H22N2O6
SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=C3C4=C(C=CN3)C=CN=C4C5=CC=CC=C52)CO
InChI
InChI=1S/C22H22N2O6/c1-28-21-14(10-25)29-22(19(27)18(21)26)30-20-13-5-3-2-4-12(13)16-15-11(6-8-23-16)7-9-24-17(15)20/h2-9,14,18-19,21-22,24-27H,10H2,1H3/t14-,18-,19-,21-,22+/m1/s1
InChIKey
OAMQOXOLKRBANR-BOCGTDMKSA-N
Compound name
(2S,3R,4R,5S,6R)-2-(10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-8-yloxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1478 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 196.2
[M+Na]+ 433.13702 203.2
[M-H]- 409.14052 197.7
[M+NH4]+ 428.18162 203.0
[M+K]+ 449.11096 198.8
[M+H-H2O]+ 393.14506 185.5
[M+HCOO]- 455.14600 203.4
[M+CH3COO]- 469.16165 203.0
[M+Na-2H]- 431.12247 200.8
[M]+ 410.14725 197.5
[M]- 410.14835 197.5
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.