Cis-2-methyl-5-isopropylhexa-2,5-dienoyl-coa (C31H50N7O17P3S)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)C/C=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/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-

InChIKey

MPYXOYHSKAAPLW-UWVJOHFNSA-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] (Z)-2,6-dimethyl-5-methylidenehept-2-enethioate

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]+	918.226946	266.1
[M+Na]+	940.208888	270.0
[M-H]-	916.212394	267.6
[M+NH4]+	935.253493	267.5
[M+K]+	956.182828	262.9
[M+H-H2O]+	900.216930	249.0
[M+HCOO]-	962.217871	268.4
[M+CH3COO]-	976.233521	271.4
[M+Na-2H]-	938.194336	272.9
[M]+	917.21912142	273.9
[M]-	917.22021858	273.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

918.226946

266.1

[M+Na]+

940.208888

270.0

[M-H]-

916.212394

267.6

[M+NH4]+

935.253493

267.5

[M+K]+

956.182828

262.9

[M+H-H2O]+

900.216930

249.0

[M+HCOO]-

962.217871

268.4

[M+CH3COO]-

976.233521

271.4

[M+Na-2H]-

938.194336

272.9

[M]+

917.21912142

273.9

[M]-

917.22021858

273.9

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

Cis-2-methyl-5-isopropylhexa-2,5-dienoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe