PubChemLite - Chembl386038 (C25H33N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C25H33N6O5P/c1-17(24(32)34-14-25(2,3)4)30-37(33,36-20-8-6-5-7-9-20)35-13-18-10-11-19(12-18)31-16-29-21-22(26)27-15-28-23(21)31/h5-11,15-19H,12-14H2,1-4H3,(H,30,33)(H2,26,27,28)/t17-,18-,19+,37?/m0/s1

InChIKey

QNUKVPQYMQOJPJ-PVFXDBBOSA-N

Compound name

2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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]+	529.23228	222.4
[M+Na]+	551.21422	224.1
[M-H]-	527.21772	227.1
[M+NH4]+	546.25882	225.7
[M+K]+	567.18816	222.7
[M+H-H2O]+	511.22226	209.3
[M+HCOO]-	573.22320	242.0
[M+CH3COO]-	587.23885	248.7
[M+Na-2H]-	549.19967	221.1
[M]+	528.22445	226.5
[M]-	528.22555	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.23228

222.4

[M+Na]+

551.21422

224.1

[M-H]-

527.21772

227.1

[M+NH4]+

546.25882

225.7

[M+K]+

567.18816

222.7

[M+H-H2O]+

511.22226

209.3

[M+HCOO]-

573.22320

242.0

[M+CH3COO]-

587.23885

248.7

[M+Na-2H]-

549.19967

221.1

[M]+

528.22445

226.5

[M]-

528.22555

226.5

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

Chembl386038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe