PubChemLite - Wao3we4tpt (C16H33N5O6)

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)O)O)N)N)N

InChI

InChI=1S/C16H33N5O6/c1-6(18)8-4-3-7(19)16(26-8)27-15-10(20)12(23)13(24)11(14(15)25)21(2)9(22)5-17/h6-8,10-16,23-25H,3-5,17-20H2,1-2H3/t6-,7+,8-,10-,11+,12-,13+,14+,15+,16+/m0/s1

InChIKey

OWTJVZIKRRJXGS-MAEXYVIMSA-N

Compound name

2-amino-N-[(1R,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]-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]+	392.25035	196.0
[M+Na]+	414.23229	196.0
[M-H]-	390.23579	197.8
[M+NH4]+	409.27689	202.2
[M+K]+	430.20623	197.2
[M+H-H2O]+	374.24033	187.7
[M+HCOO]-	436.24127	207.6
[M+CH3COO]-	450.25692	236.6
[M+Na-2H]-	412.21774	187.4
[M]+	391.24252	186.0
[M]-	391.24362	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.25035

196.0

[M+Na]+

414.23229

196.0

[M-H]-

390.23579

197.8

[M+NH4]+

409.27689

202.2

[M+K]+

430.20623

197.2

[M+H-H2O]+

374.24033

187.7

[M+HCOO]-

436.24127

207.6

[M+CH3COO]-

450.25692

236.6

[M+Na-2H]-

412.21774

187.4

[M]+

391.24252

186.0

[M]-

391.24362

186.0

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

Wao3we4tpt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe