PubChemLite - 3'-azido-3'-deoxythymidine-5'-propyl(methyl lactyl)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-])OC(C)C(=O)OC

InChI

InChI=1S/C17H26N5O9P/c1-5-6-28-32(26,31-11(3)16(24)27-4)29-9-13-12(20-21-18)7-14(30-13)22-8-10(2)15(23)19-17(22)25/h8,11-14H,5-7,9H2,1-4H3,(H,19,23,25)/t11?,12-,13+,14+,32?/m0/s1

InChIKey

WZQNYEFKLFMCQR-OLQFLJAXSA-N

Compound name

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

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	201.3
[M+Na]+	498.13604	204.1
[M-H]-	474.13954	206.6
[M+NH4]+	493.18064	224.4
[M+K]+	514.10998	200.8
[M+H-H2O]+	458.14408	194.2
[M+HCOO]-	520.14502	240.9
[M+CH3COO]-	534.16067	234.4
[M+Na-2H]-	496.12149	205.2
[M]+	475.14627	206.5
[M]-	475.14737	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15410

201.3

[M+Na]+

498.13604

204.1

[M-H]-

474.13954

206.6

[M+NH4]+

493.18064

224.4

[M+K]+

514.10998

200.8

[M+H-H2O]+

458.14408

194.2

[M+HCOO]-

520.14502

240.9

[M+CH3COO]-

534.16067

234.4

[M+Na-2H]-

496.12149

205.2

[M]+

475.14627

206.5

[M]-

475.14737

206.5

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(methyl lactyl)phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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