Pivalyl-coa (C26H44N7O17P3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

InChI

InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)

InChIKey

FCMKBHDFOPWWQK-UHFFFAOYSA-N

Compound name

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2,2-dimethylpropanethioate

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]+	852.179976	256.2
[M+Na]+	874.161918	261.6
[M-H]-	850.165424	255.9
[M+NH4]+	869.206523	257.4
[M+K]+	890.135858	254.6
[M+H-H2O]+	834.169960	240.2
[M+HCOO]-	896.170901	258.6
[M+CH3COO]-	910.186551	261.9
[M+Na-2H]-	872.147366	259.3
[M]+	851.17215142	258.6
[M]-	851.17324858	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

852.179976

256.2

[M+Na]+

874.161918

261.6

[M-H]-

850.165424

255.9

[M+NH4]+

869.206523

257.4

[M+K]+

890.135858

254.6

[M+H-H2O]+

834.169960

240.2

[M+HCOO]-

896.170901

258.6

[M+CH3COO]-

910.186551

261.9

[M+Na-2H]-

872.147366

259.3

[M]+

851.17215142

258.6

[M]-

851.17324858

258.6

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

Pivalyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe