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)- (C24H22N4O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.171376	200.8
[M+Na]+	453.153318	210.2
[M-H]-	429.156824	209.3
[M+NH4]+	448.197923	210.5
[M+K]+	469.127258	207.7
[M+H-H2O]+	413.161360	190.3
[M+HCOO]-	475.162301	215.1
[M+CH3COO]-	489.177951	209.6
[M+Na-2H]-	451.138766	203.1
[M]+	430.16355142	205.3
[M]-	430.16464858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.171376

200.8

[M+Na]+

453.153318

210.2

[M-H]-

429.156824

209.3

[M+NH4]+

448.197923

210.5

[M+K]+

469.127258

207.7

[M+H-H2O]+

413.161360

190.3

[M+HCOO]-

475.162301

215.1

[M+CH3COO]-

489.177951

209.6

[M+Na-2H]-

451.138766

203.1

[M]+

430.16355142

205.3

[M]-

430.16464858

205.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe