PubChemLite - Nsc663606 (C22H34FN5O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCN=[N+]=[N-])F

InChI

InChI=1S/C22H34FN5O5/c1-16-14-28(22(31)26-21(16)30)19-13-17(23)18(33-19)15-32-20(29)11-9-7-5-3-2-4-6-8-10-12-25-27-24/h14,17-19H,2-13,15H2,1H3,(H,26,30,31)/t17-,18+,19+/m0/s1

InChIKey

MKSVWNKULUSLMP-IPMKNSEASA-N

Compound name

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-azidododecanoate

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]+	468.26168	215.4
[M+Na]+	490.24362	218.3
[M-H]-	466.24712	219.0
[M+NH4]+	485.28822	220.7
[M+K]+	506.21756	209.5
[M+H-H2O]+	450.25166	208.1
[M+HCOO]-	512.25260	235.8
[M+CH3COO]-	526.26825	236.2
[M+Na-2H]-	488.22907	215.6
[M]+	467.25385	217.2
[M]-	467.25495	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26168

215.4

[M+Na]+

490.24362

218.3

[M-H]-

466.24712

219.0

[M+NH4]+

485.28822

220.7

[M+K]+

506.21756

209.5

[M+H-H2O]+

450.25166

208.1

[M+HCOO]-

512.25260

235.8

[M+CH3COO]-

526.26825

236.2

[M+Na-2H]-

488.22907

215.6

[M]+

467.25385

217.2

[M]-

467.25495

217.2

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

Nsc663606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe