PubChemLite - 134250-30-9 (C19H31N6O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H31N6O8P/c1-4-31-34(29,21-9-7-5-6-8-17(26)30-3)32-12-15-14(23-24-20)10-16(33-15)25-11-13(2)18(27)22-19(25)28/h11,14-16H,4-10,12H2,1-3H3,(H,21,29)(H,22,27,28)/t14-,15+,16+,34?/m0/s1

InChIKey

AGFGADMNSNLHRQ-MGWFWUSASA-N

Compound name

methyl 6-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]hexanoate

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]+	503.20138	211.5
[M+Na]+	525.18332	212.8
[M-H]-	501.18682	216.2
[M+NH4]+	520.22792	237.1
[M+K]+	541.15726	208.0
[M+H-H2O]+	485.19136	203.3
[M+HCOO]-	547.19230	256.4
[M+CH3COO]-	561.20795	242.6
[M+Na-2H]-	523.16877	215.7
[M]+	502.19355	215.7
[M]-	502.19465	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20138

211.5

[M+Na]+

525.18332

212.8

[M-H]-

501.18682

216.2

[M+NH4]+

520.22792

237.1

[M+K]+

541.15726

208.0

[M+H-H2O]+

485.19136

203.3

[M+HCOO]-

547.19230

256.4

[M+CH3COO]-

561.20795

242.6

[M+Na-2H]-

523.16877

215.7

[M]+

502.19355

215.7

[M]-

502.19465

215.7

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

134250-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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