PubChemLite - 117309-94-1 (C16H26N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC1=CN(C(=O)N=C1N)[C@H]2[C@@H](C3C(O2)COP(=O)(O3)O)O

InChI

InChI=1S/C16H26N3O7P/c1-2-3-4-5-6-7-10-8-19(16(21)18-14(10)17)15-12(20)13-11(25-15)9-24-27(22,23)26-13/h8,11-13,15,20H,2-7,9H2,1H3,(H,22,23)(H2,17,18,21)/t11?,12-,13?,15-/m1/s1

InChIKey

AUUXQIVNYSIYOR-HNQLUHSGSA-N

Compound name

4-amino-1-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-heptylpyrimidin-2-one

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]+	404.15813	196.7
[M+Na]+	426.14007	202.8
[M-H]-	402.14357	199.1
[M+NH4]+	421.18467	204.2
[M+K]+	442.11401	202.9
[M+H-H2O]+	386.14811	186.6
[M+HCOO]-	448.14905	213.0
[M+CH3COO]-	462.16470	221.7
[M+Na-2H]-	424.12552	194.4
[M]+	403.15030	199.7
[M]-	403.15140	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.15813

196.7

[M+Na]+

426.14007

202.8

[M-H]-

402.14357

199.1

[M+NH4]+

421.18467

204.2

[M+K]+

442.11401

202.9

[M+H-H2O]+

386.14811

186.6

[M+HCOO]-

448.14905

213.0

[M+CH3COO]-

462.16470

221.7

[M+Na-2H]-

424.12552

194.4

[M]+

403.15030

199.7

[M]-

403.15140

199.7

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

117309-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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