PubChemLite - 6,9-epoxy-5h,6h-1,2,4,5a,10a-pentaazacyclooct[cd]inden-5-one, 7,8,9,10-tetrahydro-7,8-dihydroxy-3-(methylamino)-, (7r,8s,9r)- (C10H12N6O4)

Structural Information

Molecular Formula

SMILES

CNC1=NC(=O)N2C3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C10H12N6O4/c1-11-7-4-8-15(14-13-4)2-3-5(17)6(18)9(20-3)16(8)10(19)12-7/h3,5-6,9,17-18H,2H2,1H3,(H,11,12,19)/t3-,5-,6-,9?/m1/s1

InChIKey

XEAPMWNUIPCYDT-LZGMGDPASA-N

Compound name

(10R,11S,12R)-10,11-dihydroxy-5-(methylamino)-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]+	281.09928	162.5
[M+Na]+	303.08122	174.6
[M-H]-	279.08472	162.9
[M+NH4]+	298.12582	176.6
[M+K]+	319.05516	174.5
[M+H-H2O]+	263.08926	154.0
[M+HCOO]-	325.09020	175.9
[M+CH3COO]-	339.10585	173.2
[M+Na-2H]-	301.06667	167.6
[M]+	280.09145	165.1
[M]-	280.09255	165.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.09928

162.5

[M+Na]+

303.08122

174.6

[M-H]-

279.08472

162.9

[M+NH4]+

298.12582

176.6

[M+K]+

319.05516

174.5

[M+H-H2O]+

263.08926

154.0

[M+HCOO]-

325.09020

175.9

[M+CH3COO]-

339.10585

173.2

[M+Na-2H]-

301.06667

167.6

[M]+

280.09145

165.1

[M]-

280.09255

165.1

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, 7,8,9,10-tetrahydro-7,8-dihydroxy-3-(methylamino)-, (7r,8s,9r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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