PubChemLite - Azt 5br6octo deriv. (C18H30BrN5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCO[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/C18H30BrN5O5/c1-3-4-5-6-7-8-9-28-16-18(2,19)15(26)21-17(27)24(16)14-10-12(22-23-20)13(11-25)29-14/h12-14,16,25H,3-11H2,1-2H3,(H,21,26,27)/t12-,13+,14+,16+,18-/m0/s1

InChIKey

CWSNJUKGLKPUHQ-YGCRUPCOSA-N

Compound name

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-5-methyl-6-octoxy-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]+	476.15032	202.6
[M+Na]+	498.13226	208.2
[M-H]-	474.13576	208.3
[M+NH4]+	493.17686	213.1
[M+K]+	514.10620	192.2
[M+H-H2O]+	458.14030	203.3
[M+HCOO]-	520.14124	218.0
[M+CH3COO]-	534.15689	228.9
[M+Na-2H]-	496.11771	205.5
[M]+	475.14249	219.5
[M]-	475.14359	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15032

202.6

[M+Na]+

498.13226

208.2

[M-H]-

474.13576

208.3

[M+NH4]+

493.17686

213.1

[M+K]+

514.10620

192.2

[M+H-H2O]+

458.14030

203.3

[M+HCOO]-

520.14124

218.0

[M+CH3COO]-

534.15689

228.9

[M+Na-2H]-

496.11771

205.5

[M]+

475.14249

219.5

[M]-

475.14359

219.5

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

Azt 5br6octo deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe