PubChemLite - Schembl18167403 (C22H35N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JQPYHPCXISEYGN-IPMKNSEASA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-azidododecanoate

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	214.6
[M+Na]+	488.24795	216.6
[M-H]-	464.25145	218.2
[M+NH4]+	483.29255	219.2
[M+K]+	504.22189	208.1
[M+H-H2O]+	448.25599	208.2
[M+HCOO]-	510.25693	234.6
[M+CH3COO]-	524.27258	233.3
[M+Na-2H]-	486.23340	215.3
[M]+	465.25818	216.9
[M]-	465.25928	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.26601

214.6

[M+Na]+

488.24795

216.6

[M-H]-

464.25145

218.2

[M+NH4]+

483.29255

219.2

[M+K]+

504.22189

208.1

[M+H-H2O]+

448.25599

208.2

[M+HCOO]-

510.25693

234.6

[M+CH3COO]-

524.27258

233.3

[M+Na-2H]-

486.23340

215.3

[M]+

465.25818

216.9

[M]-

465.25928

216.9

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

Schembl18167403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe