CID 15955847

6,9-epoxy-5h,6h-1,2,5a,10a-tetraazacyclooct[cd]inden-5-one, 7,8,9,10-tetrahydro-7,8-bis(phenylmethoxy)-, (6r,7r,8r,9r)-

Structural Information

Molecular Formula
C24H22N4O4
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=O)C=CC4=C3N1N=N4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C24H22N4O4/c29-20-12-11-18-23-27(26-25-18)13-19-21(30-14-16-7-3-1-4-8-16)22(24(32-19)28(20)23)31-15-17-9-5-2-6-10-17/h1-12,19,21-22,24H,13-15H2/t19-,21-,22-,24-/m1/s1
InChIKey
VKHFTJNEGGRDBZ-VDEHWKIFSA-N
Compound name
(9R,10R,11R,12R)-10,11-bis(phenylmethoxy)-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.1641 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17138 200.8
[M+Na]+ 453.15332 210.2
[M-H]- 429.15682 209.3
[M+NH4]+ 448.19792 210.5
[M+K]+ 469.12726 207.7
[M+H-H2O]+ 413.16136 190.3
[M+HCOO]- 475.16230 215.1
[M+CH3COO]- 489.17795 209.6
[M+Na-2H]- 451.13877 203.1
[M]+ 430.16355 205.3
[M]- 430.16465 205.3
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.