PubChemLite - (s)-3-hydroxy-7z,10z-hexadecadienoyl-coa (C37H62N7O18P3S)

Structural Information

Molecular Formula

SMILES

CCCCCC=CCC=CCCCC(CC(=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)O

InChI

InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h8-9,11-12,23-26,30-32,36,45,48-49H,4-7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)

InChIKey

FODZOBVFWXSQFM-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] 3-hydroxyhexadeca-7,10-dienethioate

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]+	1018.3158	292.3
[M+Na]+	1040.2977	296.0
[M-H]-	1016.3012	292.1
[M+NH4]+	1035.3423	292.8
[M+K]+	1056.2717	289.0
[M+H-H2O]+	1000.3058	274.9
[M+HCOO]-	1062.3067	293.2
[M+CH3COO]-	1076.3224	295.6
[M+Na-2H]-	1038.2832	297.0
[M]+	1017.3080	294.4
[M]-	1017.3090	294.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1018.3158

292.3

[M+Na]+

1040.2977

296.0

[M-H]-

1016.3012

292.1

[M+NH4]+

1035.3423

292.8

[M+K]+

1056.2717

289.0

[M+H-H2O]+

1000.3058

274.9

[M+HCOO]-

1062.3067

293.2

[M+CH3COO]-

1076.3224

295.6

[M+Na-2H]-

1038.2832

297.0

[M]+

1017.3080

294.4

[M]-

1017.3090

294.4

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

(s)-3-hydroxy-7z,10z-hexadecadienoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe