PubChemLite - 6,9-epoxy-5h,6h-1,2,4,5a,10a-pentaazacyclooct[cd]inden-5-one, 3-(dimethylamino)-7,8,9,10-tetrahydro-7,8-dihydroxy-, (7r,8s,9r)- (C11H14N6O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC(=O)N2C3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C11H14N6O4/c1-15(2)8-5-9-16(14-13-5)3-4-6(18)7(19)10(21-4)17(9)11(20)12-8/h4,6-7,10,18-19H,3H2,1-2H3/t4-,6-,7-,10?/m1/s1

InChIKey

BXDGXKFWICVDAD-VTHZCTBJSA-N

Compound name

(10R,11S,12R)-5-(dimethylamino)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[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]+	295.11495	166.0
[M+Na]+	317.09689	177.8
[M-H]-	293.10039	167.6
[M+NH4]+	312.14149	180.1
[M+K]+	333.07083	178.6
[M+H-H2O]+	277.10493	157.4
[M+HCOO]-	339.10587	179.6
[M+CH3COO]-	353.12152	176.8
[M+Na-2H]-	315.08234	170.1
[M]+	294.10712	169.9
[M]-	294.10822	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.11495

166.0

[M+Na]+

317.09689

177.8

[M-H]-

293.10039

167.6

[M+NH4]+

312.14149

180.1

[M+K]+

333.07083

178.6

[M+H-H2O]+

277.10493

157.4

[M+HCOO]-

339.10587

179.6

[M+CH3COO]-

353.12152

176.8

[M+Na-2H]-

315.08234

170.1

[M]+

294.10712

169.9

[M]-

294.10822

169.9

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-1,2,4,5a,10a-pentaazacyclooct[cd]inden-5-one, 3-(dimethylamino)-7,8,9,10-tetrahydro-7,8-dihydroxy-, (7r,8s,9r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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