PubChemLite - Chembl380602 (C13H17N5O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=O)C=C(C4=C3N1N=N4)NCCCO)O)O

InChI

InChI=1S/C13H17N5O5/c19-3-1-2-14-6-4-8(20)18-12-9(6)15-16-17(12)5-7-10(21)11(22)13(18)23-7/h4,7,10-11,13-14,19,21-22H,1-3,5H2/t7-,10-,11-,13-/m1/s1

InChIKey

SBCQCKRZQVTCCO-GDECHXLSSA-N

Compound name

(9R,10R,11S,12R)-10,11-dihydroxy-5-(3-hydroxypropylamino)-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]+	324.13024	173.0
[M+Na]+	346.11218	182.8
[M-H]-	322.11568	172.8
[M+NH4]+	341.15678	185.9
[M+K]+	362.08612	182.6
[M+H-H2O]+	306.12022	165.4
[M+HCOO]-	368.12116	185.3
[M+CH3COO]-	382.13681	182.4
[M+Na-2H]-	344.09763	176.9
[M]+	323.12241	175.6
[M]-	323.12351	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.13024

173.0

[M+Na]+

346.11218

182.8

[M-H]-

322.11568

172.8

[M+NH4]+

341.15678

185.9

[M+K]+

362.08612

182.6

[M+H-H2O]+

306.12022

165.4

[M+HCOO]-

368.12116

185.3

[M+CH3COO]-

382.13681

182.4

[M+Na-2H]-

344.09763

176.9

[M]+

323.12241

175.6

[M]-

323.12351

175.6

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

Chembl380602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe