PubChemLite - Azt 5br6hexdeco deriv. (C26H46BrN5O5)

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)Br

InChI

InChI=1S/C26H46BrN5O5/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

QREHSGUEJWIGCR-CMQZIKIOSA-N

Compound name

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-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]+	588.27553	236.0
[M+Na]+	610.25747	238.1
[M-H]-	586.26097	240.1
[M+NH4]+	605.30207	242.0
[M+K]+	626.23141	220.6
[M+H-H2O]+	570.26551	235.3
[M+HCOO]-	632.26645	248.7
[M+CH3COO]-	646.28210	250.8
[M+Na-2H]-	608.24292	235.2
[M]+	587.26770	255.2
[M]-	587.26880	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.27553

236.0

[M+Na]+

610.25747

238.1

[M-H]-

586.26097

240.1

[M+NH4]+

605.30207

242.0

[M+K]+

626.23141

220.6

[M+H-H2O]+

570.26551

235.3

[M+HCOO]-

632.26645

248.7

[M+CH3COO]-

646.28210

250.8

[M+Na-2H]-

608.24292

235.2

[M]+

587.26770

255.2

[M]-

587.26880

255.2

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

Azt 5br6hexdeco deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe