PubChemLite - O(4penph)-n(meocoet)po3nh azt (C25H35N6O8P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC=C(C=C1)OP(=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]

InChI

InChI=1S/C25H35N6O8P/c1-5-6-7-8-18-9-11-19(12-10-18)39-40(35,29-17(3)24(33)36-4)37-15-21-20(28-30-26)13-22(38-21)31-14-16(2)23(32)27-25(31)34/h9-12,14,17,20-22H,5-8,13,15H2,1-4H3,(H,29,35)(H,27,32,34)/t17-,20-,21+,22+,40?/m0/s1

InChIKey

CXVAKSZMXQEAIR-OAGMGVSMSA-N

Compound name

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-pentylphenoxy)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]+	579.23268	232.4
[M+Na]+	601.21462	232.1
[M-H]-	577.21812	240.1
[M+NH4]+	596.25922	232.3
[M+K]+	617.18856	227.0
[M+H-H2O]+	561.22266	222.7
[M+HCOO]-	623.22360	257.6
[M+CH3COO]-	637.23925	258.3
[M+Na-2H]-	599.20007	234.2
[M]+	578.22485	235.5
[M]-	578.22595	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.23268

232.4

[M+Na]+

601.21462

232.1

[M-H]-

577.21812

240.1

[M+NH4]+

596.25922

232.3

[M+K]+

617.18856

227.0

[M+H-H2O]+

561.22266

222.7

[M+HCOO]-

623.22360

257.6

[M+CH3COO]-

637.23925

258.3

[M+Na-2H]-

599.20007

234.2

[M]+

578.22485

235.5

[M]-

578.22595

235.5

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

O(4penph)-n(meocoet)po3nh azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe