PubChemLite - 3'-azido-3'-deoxythymidine-5'-propyl(ethyl glycolyl)phosphate (C17H26N5O9P)

Structural Information

Molecular Formula

SMILES

CCCOP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC(=O)OCC

InChI

InChI=1S/C17H26N5O9P/c1-4-6-28-32(26,30-10-15(23)27-5-2)29-9-13-12(20-21-18)7-14(31-13)22-8-11(3)16(24)19-17(22)25/h8,12-14H,4-7,9-10H2,1-3H3,(H,19,24,25)/t12-,13+,14+,32?/m0/s1

InChIKey

UVLOYIPCBBMRIS-CONJGFJISA-N

Compound name

ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-propoxyphosphoryl]oxyacetate

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]+	476.15410	201.8
[M+Na]+	498.13604	204.7
[M-H]-	474.13954	206.9
[M+NH4]+	493.18064	224.4
[M+K]+	514.10998	200.9
[M+H-H2O]+	458.14408	194.3
[M+HCOO]-	520.14502	244.8
[M+CH3COO]-	534.16067	233.7
[M+Na-2H]-	496.12149	206.6
[M]+	475.14627	207.5
[M]-	475.14737	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15410

201.8

[M+Na]+

498.13604

204.7

[M-H]-

474.13954

206.9

[M+NH4]+

493.18064

224.4

[M+K]+

514.10998

200.9

[M+H-H2O]+

458.14408

194.3

[M+HCOO]-

520.14502

244.8

[M+CH3COO]-

534.16067

233.7

[M+Na-2H]-

496.12149

206.6

[M]+

475.14627

207.5

[M]-

475.14737

207.5

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

3'-azido-3'-deoxythymidine-5'-propyl(ethyl glycolyl)phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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