PubChemLite - Nsc659923 (C22H35N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCOC)N=[N+]=[N-]

InChI

InChI=1S/C22H35N5O6/c1-16-14-27(22(30)24-21(16)29)19-13-17(25-26-23)18(33-19)15-32-20(28)11-9-7-5-3-4-6-8-10-12-31-2/h14,17-19H,3-13,15H2,1-2H3,(H,24,29,30)/t17-,18+,19+/m0/s1

InChIKey

ZCNZDMGGRMSPFC-IPMKNSEASA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-methoxyundecanoate

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]+	466.26601	215.1
[M+Na]+	488.24795	217.6
[M-H]-	464.25145	220.1
[M+NH4]+	483.29255	220.4
[M+K]+	504.22189	209.9
[M+H-H2O]+	448.25599	208.6
[M+HCOO]-	510.25693	236.7
[M+CH3COO]-	524.27258	235.7
[M+Na-2H]-	486.23340	216.2
[M]+	465.25818	219.3
[M]-	465.25928	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.26601

215.1

[M+Na]+

488.24795

217.6

[M-H]-

464.25145

220.1

[M+NH4]+

483.29255

220.4

[M+K]+

504.22189

209.9

[M+H-H2O]+

448.25599

208.6

[M+HCOO]-

510.25693

236.7

[M+CH3COO]-

524.27258

235.7

[M+Na-2H]-

486.23340

216.2

[M]+

465.25818

219.3

[M]-

465.25928

219.3

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

Nsc659923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe