PubChemLite - Whi-09 (C21H27N6O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)OC)N=[N+]=[N-]

InChI

InChI=1S/C21H27N6O9P/c1-12-10-27(21(30)23-19(12)28)18-9-16(24-26-22)17(35-18)11-34-37(31,25-13(2)20(29)33-4)36-15-7-5-14(32-3)6-8-15/h5-8,10,13,16-18H,9,11H2,1-4H3,(H,25,31)(H,23,28,30)/t13-,16-,17+,18+,37?/m0/s1

InChIKey

BTLBYQQAWSMQOX-RADHGCGXSA-N

Compound name

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)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]+	539.16498	215.5
[M+Na]+	561.14692	216.5
[M-H]-	537.15042	223.9
[M+NH4]+	556.19152	216.8
[M+K]+	577.12086	213.0
[M+H-H2O]+	521.15496	206.3
[M+HCOO]-	583.15590	242.1
[M+CH3COO]-	597.17155	249.1
[M+Na-2H]-	559.13237	219.8
[M]+	538.15715	218.6
[M]-	538.15825	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16498

215.5

[M+Na]+

561.14692

216.5

[M-H]-

537.15042

223.9

[M+NH4]+

556.19152

216.8

[M+K]+

577.12086

213.0

[M+H-H2O]+

521.15496

206.3

[M+HCOO]-

583.15590

242.1

[M+CH3COO]-

597.17155

249.1

[M+Na-2H]-

559.13237

219.8

[M]+

538.15715

218.6

[M]-

538.15825

218.6

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

Whi-09

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe