PubChemLite - 6,9-epoxy-5h,6h-1,2,4,5a,10a-pentaazacyclooct[cd]inden-5-one, 3-(butylamino)-7,8,9,10-tetrahydro-7,8-dihydroxy-, (7r,8s,9r)- (C13H18N6O4)

Structural Information

Molecular Formula

SMILES

CCCCNC1=NC(=O)N2C3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C13H18N6O4/c1-2-3-4-14-10-7-11-18(17-16-7)5-6-8(20)9(21)12(23-6)19(11)13(22)15-10/h6,8-9,12,20-21H,2-5H2,1H3,(H,14,15,22)/t6-,8-,9-,12?/m1/s1

InChIKey

ZSCUQBHYHLDORU-PUXKXDTASA-N

Compound name

(10R,11S,12R)-5-(butylamino)-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]+	323.14623	175.2
[M+Na]+	345.12817	185.9
[M-H]-	321.13167	175.1
[M+NH4]+	340.17277	187.6
[M+K]+	361.10211	185.3
[M+H-H2O]+	305.13621	166.2
[M+HCOO]-	367.13715	187.6
[M+CH3COO]-	381.15280	184.6
[M+Na-2H]-	343.11362	178.9
[M]+	322.13840	178.6
[M]-	322.13950	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.14623

175.2

[M+Na]+

345.12817

185.9

[M-H]-

321.13167

175.1

[M+NH4]+

340.17277

187.6

[M+K]+

361.10211

185.3

[M+H-H2O]+

305.13621

166.2

[M+HCOO]-

367.13715

187.6

[M+CH3COO]-

381.15280

184.6

[M+Na-2H]-

343.11362

178.9

[M]+

322.13840

178.6

[M]-

322.13950

178.6

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe