PubChemLite - (2-phenyl-1s-methylcarbamoyl-ethyl)-phosphoramidic acid, mon-(2,3-deoxyadenosyl) ester (C20H26N7O5P)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(O)OC[C@@H]2CC[C@@H](O2)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C20H26N7O5P/c1-22-20(28)15(9-13-5-3-2-4-6-13)26-33(29,30)31-10-14-7-8-16(32-14)27-12-25-17-18(21)23-11-24-19(17)27/h2-6,11-12,14-16H,7-10H2,1H3,(H,22,28)(H2,21,23,24)(H2,26,29,30)/t14-,15-,16+/m0/s1

InChIKey

LQHWTOLFTHKZNJ-HRCADAONSA-N

Compound name

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic 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]+	476.18058	202.7
[M+Na]+	498.16252	204.4
[M-H]-	474.16602	206.9
[M+NH4]+	493.20712	205.8
[M+K]+	514.13646	203.6
[M+H-H2O]+	458.17056	189.9
[M+HCOO]-	520.17150	223.1
[M+CH3COO]-	534.18715	239.0
[M+Na-2H]-	496.14797	202.2
[M]+	475.17275	202.9
[M]-	475.17385	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18058

202.7

[M+Na]+

498.16252

204.4

[M-H]-

474.16602

206.9

[M+NH4]+

493.20712

205.8

[M+K]+

514.13646

203.6

[M+H-H2O]+

458.17056

189.9

[M+HCOO]-

520.17150

223.1

[M+CH3COO]-

534.18715

239.0

[M+Na-2H]-

496.14797

202.2

[M]+

475.17275

202.9

[M]-

475.17385

202.9

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

(2-phenyl-1s-methylcarbamoyl-ethyl)-phosphoramidic acid, mon-(2,3-deoxyadenosyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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