PubChemLite - 9-[4-(diphosphoryloxyphosphonylmethoxy)cyclopent-2-enyl]guanine (C11H16N5O11P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(3-6)25-5-28(18,19)26-30(23,24)27-29(20,21)22/h1-2,4,6-7H,3,5H2,(H,18,19)(H,23,24)(H2,20,21,22)(H3,12,14,15,17)/t6-,7+/m0/s1

InChIKey

FBSKDDHRSQBRNC-NKWVEPMBSA-N

Compound name

[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

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]+	488.01320	191.7
[M+Na]+	509.99514	198.5
[M-H]-	485.99864	186.6
[M+NH4]+	505.03974	191.8
[M+K]+	525.96908	192.8
[M+H-H2O]+	470.00318	179.3
[M+HCOO]-	532.00412	194.6
[M+CH3COO]-	546.01977	225.7
[M+Na-2H]-	507.98059	182.6
[M]+	487.00537	184.4
[M]-	487.00647	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.01320

191.7

[M+Na]+

509.99514

198.5

[M-H]-

485.99864

186.6

[M+NH4]+

505.03974

191.8

[M+K]+

525.96908

192.8

[M+H-H2O]+

470.00318

179.3

[M+HCOO]-

532.00412

194.6

[M+CH3COO]-

546.01977

225.7

[M+Na-2H]-

507.98059

182.6

[M]+

487.00537

184.4

[M]-

487.00647

184.4

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

9-[4-(diphosphoryloxyphosphonylmethoxy)cyclopent-2-enyl]guanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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