53759-83-4 (C21H39N5O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NCC1=CCC(C(O1)OC2(COC(C(C2NC)O)OC3C(CC(C(C3O)O)N)N)C)N

InChI

InChI=1S/C21H39N5O8/c1-9(27)26-7-10-4-5-11(22)19(32-10)34-21(2)8-31-20(16(30)18(21)25-3)33-17-13(24)6-12(23)14(28)15(17)29/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)

InChIKey

MPHWRXDRITYEGT-UHFFFAOYSA-N

Compound name

N-[[3-amino-2-[6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-5-hydroxy-3-methyl-4-(methylamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-yl]methyl]acetamide

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]+	490.287156	220.6
[M+Na]+	512.269098	221.6
[M-H]-	488.272604	213.9
[M+NH4]+	507.313703	221.0
[M+K]+	528.243038	223.3
[M+H-H2O]+	472.277140	211.5
[M+HCOO]-	534.278081	223.1
[M+CH3COO]-	548.293731	253.5
[M+Na-2H]-	510.254546	253.1
[M]+	489.27933142	232.9
[M]-	489.28042858	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.287156

220.6

[M+Na]+

512.269098

221.6

[M-H]-

488.272604

213.9

[M+NH4]+

507.313703

221.0

[M+K]+

528.243038

223.3

[M+H-H2O]+

472.277140

211.5

[M+HCOO]-

534.278081

223.1

[M+CH3COO]-

548.293731

253.5

[M+Na-2H]-

510.254546

253.1

[M]+

489.27933142

232.9

[M]-

489.28042858

232.9

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

53759-83-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe