PubChemLite - Ka-6606-iii (C18H36N6O6)

Structural Information

Molecular Formula

SMILES

CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CNC(=O)N)OC)N)N)N

InChI

InChI=1S/C18H36N6O6/c1-8(19)11-5-4-9(20)17(29-11)30-16-10(21)6-12(28-3)14(15(16)26)24(2)13(25)7-23-18(22)27/h8-12,14-17,26H,4-7,19-21H2,1-3H3,(H3,22,23,27)

InChIKey

PUURLTDHGIJACO-UHFFFAOYSA-N

Compound name

N-[4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-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]+	433.27690	205.3
[M+Na]+	455.25884	203.5
[M-H]-	431.26234	209.0
[M+NH4]+	450.30344	210.5
[M+K]+	471.23278	206.3
[M+H-H2O]+	415.26688	195.9
[M+HCOO]-	477.26782	219.4
[M+CH3COO]-	491.28347	250.0
[M+Na-2H]-	453.24429	196.9
[M]+	432.26907	197.0
[M]-	432.27017	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.27690

205.3

[M+Na]+

455.25884

203.5

[M-H]-

431.26234

209.0

[M+NH4]+

450.30344

210.5

[M+K]+

471.23278

206.3

[M+H-H2O]+

415.26688

195.9

[M+HCOO]-

477.26782

219.4

[M+CH3COO]-

491.28347

250.0

[M+Na-2H]-

453.24429

196.9

[M]+

432.26907

197.0

[M]-

432.27017

197.0

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

Ka-6606-iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe