PubChemLite - Isodda-5'-(p-nitrophenyl methoxyalaninylphosphate) (C20H24N7O7P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(C[C@H]1C[C@H](CO1)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H24N7O7P/c1-12(20(28)32-2)25-35(31,34-15-5-3-13(4-6-15)27(29)30)9-16-7-14(8-33-16)26-11-24-17-18(21)22-10-23-19(17)26/h3-6,10-12,14,16H,7-9H2,1-2H3,(H,25,31)(H2,21,22,23)/t12-,14+,16+,35?/m0/s1

InChIKey

VMTZJCYOZDTYEY-NYVMFJLJSA-N

Compound name

methyl (2S)-2-[[[(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl-(4-nitrophenoxy)phosphoryl]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]+	506.15478	204.6
[M+Na]+	528.13672	205.2
[M-H]-	504.14022	210.7
[M+NH4]+	523.18132	206.3
[M+K]+	544.11066	201.7
[M+H-H2O]+	488.14476	196.2
[M+HCOO]-	550.14570	225.9
[M+CH3COO]-	564.16135	237.5
[M+Na-2H]-	526.12217	208.5
[M]+	505.14695	205.1
[M]-	505.14805	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.15478

204.6

[M+Na]+

528.13672

205.2

[M-H]-

504.14022

210.7

[M+NH4]+

523.18132

206.3

[M+K]+

544.11066

201.7

[M+H-H2O]+

488.14476

196.2

[M+HCOO]-

550.14570

225.9

[M+CH3COO]-

564.16135

237.5

[M+Na-2H]-

526.12217

208.5

[M]+

505.14695

205.1

[M]-

505.14805

205.1

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

Isodda-5'-(p-nitrophenyl methoxyalaninylphosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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