PubChemLite - Nsc657733 (C22H34N8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34N8O5/c1-16-14-30(22(33)26-21(16)32)19-13-17(27-29-24)18(35-19)15-34-20(31)11-9-7-5-3-2-4-6-8-10-12-25-28-23/h14,17-19H,2-13,15H2,1H3,(H,26,32,33)/t17-,18+,19+/m0/s1

InChIKey

AKKBKKBCIYNMMV-IPMKNSEASA-N

Compound name

[(2S,3S,5R)-3-azido-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]+	491.27251	222.2
[M+Na]+	513.25445	222.4
[M-H]-	489.25795	229.2
[M+NH4]+	508.29905	271.1
[M+K]+	529.22839	209.8
[M+H-H2O]+	473.26249	218.2
[M+HCOO]-	535.26343	290.6
[M+CH3COO]-	549.27908	242.6
[M+Na-2H]-	511.23990	228.2
[M]+	490.26468	221.6
[M]-	490.26578	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.27251

222.2

[M+Na]+

513.25445

222.4

[M-H]-

489.25795

229.2

[M+NH4]+

508.29905

271.1

[M+K]+

529.22839

209.8

[M+H-H2O]+

473.26249

218.2

[M+HCOO]-

535.26343

290.6

[M+CH3COO]-

549.27908

242.6

[M+Na-2H]-

511.23990

228.2

[M]+

490.26468

221.6

[M]-

490.26578

221.6

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

Nsc657733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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