PubChemLite - Azt 5cl6hexdeco deriv. (C26H46ClN5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCO[C@@H]1[C@@](C(=O)NC(=O)N1[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])(C)Cl

InChI

InChI=1S/C26H46ClN5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-24-26(2,27)23(34)29-25(35)32(24)22-18-20(30-31-28)21(19-33)37-22/h20-22,24,33H,3-19H2,1-2H3,(H,29,34,35)/t20-,21+,22+,24+,26-/m0/s1

InChIKey

YSBKZKSOWYDKEQ-CMQZIKIOSA-N

Compound name

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-chloro-6-hexadecoxy-5-methyl-1,3-diazinane-2,4-dione

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]+	544.32598	237.6
[M+Na]+	566.30792	237.3
[M-H]-	542.31142	239.2
[M+NH4]+	561.35252	242.0
[M+K]+	582.28186	227.2
[M+H-H2O]+	526.31596	233.0
[M+HCOO]-	588.31690	248.0
[M+CH3COO]-	602.33255	248.8
[M+Na-2H]-	564.29337	235.1
[M]+	543.31815	240.0
[M]-	543.31925	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.32598

237.6

[M+Na]+

566.30792

237.3

[M-H]-

542.31142

239.2

[M+NH4]+

561.35252

242.0

[M+K]+

582.28186

227.2

[M+H-H2O]+

526.31596

233.0

[M+HCOO]-

588.31690

248.0

[M+CH3COO]-

602.33255

248.8

[M+Na-2H]-

564.29337

235.1

[M]+

543.31815

240.0

[M]-

543.31925

240.0

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

Azt 5cl6hexdeco deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe