PubChemLite - Chembl214124 (C21H27N6O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27N6O5P/c1-14(21(28)30-2)26-33(29,32-17-6-4-3-5-7-17)31-11-15-8-9-16(10-15)27-13-25-18-19(22)23-12-24-20(18)27/h3-7,12-16H,8-11H2,1-2H3,(H,26,29)(H2,22,23,24)/t14-,15-,16+,33?/m0/s1

InChIKey

IHDCOJWTGMPKHS-KEKSVMGWSA-N

Compound name

methyl (2S)-2-[[[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]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]+	475.18535	203.5
[M+Na]+	497.16729	206.0
[M-H]-	473.17079	208.1
[M+NH4]+	492.21189	208.9
[M+K]+	513.14123	204.6
[M+H-H2O]+	457.17533	190.3
[M+HCOO]-	519.17627	224.9
[M+CH3COO]-	533.19192	238.0
[M+Na-2H]-	495.15274	201.6
[M]+	474.17752	205.9
[M]-	474.17862	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18535

203.5

[M+Na]+

497.16729

206.0

[M-H]-

473.17079

208.1

[M+NH4]+

492.21189

208.9

[M+K]+

513.14123

204.6

[M+H-H2O]+

457.17533

190.3

[M+HCOO]-

519.17627

224.9

[M+CH3COO]-

533.19192

238.0

[M+Na-2H]-

495.15274

201.6

[M]+

474.17752

205.9

[M]-

474.17862

205.9

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

Chembl214124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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