PubChemLite - Astromicin (C17H35N5O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N

InChI

InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1

InChIKey

BIDUPMYXGFNAEJ-APGVDKLISA-N

Compound name

2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide

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]+	406.26601	200.1
[M+Na]+	428.24795	200.0
[M-H]-	404.25145	203.0
[M+NH4]+	423.29255	206.5
[M+K]+	444.22189	201.7
[M+H-H2O]+	388.25599	191.5
[M+HCOO]-	450.25693	212.8
[M+CH3COO]-	464.27258	241.2
[M+Na-2H]-	426.23340	191.5
[M]+	405.25818	192.1
[M]-	405.25928	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.26601

200.1

[M+Na]+

428.24795

200.0

[M-H]-

404.25145

203.0

[M+NH4]+

423.29255

206.5

[M+K]+

444.22189

201.7

[M+H-H2O]+

388.25599

191.5

[M+HCOO]-

450.25693

212.8

[M+CH3COO]-

464.27258

241.2

[M+Na-2H]-

426.23340

191.5

[M]+

405.25818

192.1

[M]-

405.25928

192.1

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

Astromicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe