2,6-dimethylheptanoyl-coa; (acyl-coa); [m+h]+; (C30H52N7O17P3S)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(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/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)

InChIKey

GPXWBKWDXPBLKS-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] 2,6-dimethylheptanethioate

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]+	908.242626	269.0
[M+Na]+	930.224568	273.3
[M-H]-	906.228074	269.5
[M+NH4]+	925.269173	270.2
[M+K]+	946.198508	266.4
[M+H-H2O]+	890.232610	252.2
[M+HCOO]-	952.233551	271.1
[M+CH3COO]-	966.249201	274.0
[M+Na-2H]-	928.210016	274.4
[M]+	907.23480142	274.9
[M]-	907.23589858	274.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

908.242626

269.0

[M+Na]+

930.224568

273.3

[M-H]-

906.228074

269.5

[M+NH4]+

925.269173

270.2

[M+K]+

946.198508

266.4

[M+H-H2O]+

890.232610

252.2

[M+HCOO]-

952.233551

271.1

[M+CH3COO]-

966.249201

274.0

[M+Na-2H]-

928.210016

274.4

[M]+

907.23480142

274.9

[M]-

907.23589858

274.9

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

2,6-dimethylheptanoyl-coa; (acyl-coa); [m+h]+;

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe