PubChemLite - Dihydroxy(propylamino)[?]one (C13H17N5O4)

Structural Information

Molecular Formula

SMILES

CCCNC1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C13H17N5O4/c1-2-3-14-6-4-8(19)18-12-9(6)15-16-17(12)5-7-10(20)11(21)13(18)22-7/h4,7,10-11,13-14,20-21H,2-3,5H2,1H3/t7-,10-,11-,13-/m1/s1

InChIKey

IYBNQKXXZZXRAH-GDECHXLSSA-N

Compound name

(9R,10R,11S,12R)-10,11-dihydroxy-5-(propylamino)-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]+	308.13533	170.4
[M+Na]+	330.11727	181.0
[M-H]-	306.12077	171.4
[M+NH4]+	325.16187	184.7
[M+K]+	346.09121	180.5
[M+H-H2O]+	290.12531	162.7
[M+HCOO]-	352.12625	184.1
[M+CH3COO]-	366.14190	180.6
[M+Na-2H]-	328.10272	174.4
[M]+	307.12750	173.3
[M]-	307.12860	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.13533

170.4

[M+Na]+

330.11727

181.0

[M-H]-

306.12077

171.4

[M+NH4]+

325.16187

184.7

[M+K]+

346.09121

180.5

[M+H-H2O]+

290.12531

162.7

[M+HCOO]-

352.12625

184.1

[M+CH3COO]-

366.14190

180.6

[M+Na-2H]-

328.10272

174.4

[M]+

307.12750

173.3

[M]-

307.12860

173.3

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

Dihydroxy(propylamino)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe