PubChemLite - 2-amino-9-[(1r,4s)-4-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1h-purin-6-one (C19H20N5O5P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@H]3C[C@H](C=C3)N4C=NC5=C4N=C(NC5=O)N

InChI

InChI=1S/C19H20N5O5P/c1-11-3-2-4-13-9-28-30(26,29-16(11)13)27-8-12-5-6-14(7-12)24-10-21-15-17(24)22-19(20)23-18(15)25/h2-6,10,12,14H,7-9H2,1H3,(H3,20,22,23,25)/t12-,14+,30?/m1/s1

InChIKey

LHGAUFVMLCRJDH-WSVRYRSRSA-N

Compound name

2-amino-9-[(1R,4S)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-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]+	430.12748	196.7
[M+Na]+	452.10942	205.8
[M-H]-	428.11292	203.0
[M+NH4]+	447.15402	204.6
[M+K]+	468.08336	203.1
[M+H-H2O]+	412.11746	184.3
[M+HCOO]-	474.11840	215.8
[M+CH3COO]-	488.13405	205.5
[M+Na-2H]-	450.09487	194.5
[M]+	429.11965	199.1
[M]-	429.12075	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.12748

196.7

[M+Na]+

452.10942

205.8

[M-H]-

428.11292

203.0

[M+NH4]+

447.15402

204.6

[M+K]+

468.08336

203.1

[M+H-H2O]+

412.11746

184.3

[M+HCOO]-

474.11840

215.8

[M+CH3COO]-

488.13405

205.5

[M+Na-2H]-

450.09487

194.5

[M]+

429.11965

199.1

[M]-

429.12075

199.1

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

2-amino-9-[(1r,4s)-4-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1h-purin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe