PubChemLite - [(2r,3s,3as,9ar)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[[?]:[?]]oxazolo[[?]]pyrimidin-3-yl] decanoate (C19H29N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H29N3O5/c1-2-3-4-5-6-7-8-9-15(24)26-16-13(12-23)25-18-17(16)27-19-21-14(20)10-11-22(18)19/h10-11,13,16-18,20,23H,2-9,12H2,1H3/t13-,16+,17+,18-/m1/s1

InChIKey

SEQGJJMGVSZNMK-XFKAJCMBSA-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] decanoate

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]+	380.21800	192.5
[M+Na]+	402.19994	197.9
[M-H]-	378.20344	194.5
[M+NH4]+	397.24454	203.8
[M+K]+	418.17388	195.9
[M+H-H2O]+	362.20798	185.4
[M+HCOO]-	424.20892	207.0
[M+CH3COO]-	438.22457	219.5
[M+Na-2H]-	400.18539	191.9
[M]+	379.21017	198.3
[M]-	379.21127	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.21800

192.5

[M+Na]+

402.19994

197.9

[M-H]-

378.20344

194.5

[M+NH4]+

397.24454

203.8

[M+K]+

418.17388

195.9

[M+H-H2O]+

362.20798

185.4

[M+HCOO]-

424.20892

207.0

[M+CH3COO]-

438.22457

219.5

[M+Na-2H]-

400.18539

191.9

[M]+

379.21017

198.3

[M]-

379.21127

198.3

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] decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe