PubChemLite - [(2r,3s,3as,9ar)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[[?]:[?]]oxazolo[[?]]pyrimidin-3-yl] octanoate (C17H25N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]1OC3=NC(=N)C=CN23)CO

InChI

InChI=1S/C17H25N3O5/c1-2-3-4-5-6-7-13(22)24-14-11(10-21)23-16-15(14)25-17-19-12(18)8-9-20(16)17/h8-9,11,14-16,18,21H,2-7,10H2,1H3/t11-,14+,15+,16-/m1/s1

InChIKey

SDEPSEHXARVENF-IPOQPSJVSA-N

Compound name

[(2R,4R,5S,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] octanoate

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]+	352.18668	183.4
[M+Na]+	374.16862	189.8
[M-H]-	350.17212	185.8
[M+NH4]+	369.21322	196.0
[M+K]+	390.14256	188.2
[M+H-H2O]+	334.17666	176.7
[M+HCOO]-	396.17760	198.7
[M+CH3COO]-	410.19325	213.7
[M+Na-2H]-	372.15407	183.8
[M]+	351.17885	188.6
[M]-	351.17995	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.18668

183.4

[M+Na]+

374.16862

189.8

[M-H]-

350.17212

185.8

[M+NH4]+

369.21322

196.0

[M+K]+

390.14256

188.2

[M+H-H2O]+

334.17666

176.7

[M+HCOO]-

396.17760

198.7

[M+CH3COO]-

410.19325

213.7

[M+Na-2H]-

372.15407

183.8

[M]+

351.17885

188.6

[M]-

351.17995

188.6

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

[(2r,3s,3as,9ar)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[[?]:[?]]oxazolo[[?]]pyrimidin-3-yl] octanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe