PubChemLite - 99606-26-5 (C17H27N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O3)O

InChI

InChI=1S/C17H27N2O7P/c1-2-3-4-5-6-7-8-12-10-19(17(21)18-16(12)20)15-9-13-14(25-15)11-24-27(22,23)26-13/h10,13-15H,2-9,11H2,1H3,(H,22,23)(H,18,20,21)/t13-,14+,15+/m0/s1

InChIKey

CTKKOSWXQJAWRE-RRFJBIMHSA-N

Compound name

1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-octylpyrimidine-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]+	403.16286	194.9
[M+Na]+	425.14480	201.0
[M-H]-	401.14830	197.3
[M+NH4]+	420.18940	202.8
[M+K]+	441.11874	200.5
[M+H-H2O]+	385.15284	184.8
[M+HCOO]-	447.15378	210.8
[M+CH3COO]-	461.16943	217.5
[M+Na-2H]-	423.13025	193.0
[M]+	402.15503	198.8
[M]-	402.15613	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.16286

194.9

[M+Na]+

425.14480

201.0

[M-H]-

401.14830

197.3

[M+NH4]+

420.18940

202.8

[M+K]+

441.11874

200.5

[M+H-H2O]+

385.15284

184.8

[M+HCOO]-

447.15378

210.8

[M+CH3COO]-

461.16943

217.5

[M+Na-2H]-

423.13025

193.0

[M]+

402.15503

198.8

[M]-

402.15613

198.8

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

99606-26-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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