2-hydroxy-3-methylnonanoyl-coa (C31H54N7O18P3S)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O

InChI

InChI=1S/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19-,22?,23-,24-,25+,29-/m1/s1

InChIKey

VKJHFPCCYROAEH-KMIJOLQASA-N

Compound name

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-hydroxy-3-methylnonanethioate

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]+	938.253176	275.0
[M+Na]+	960.235118	278.8
[M-H]-	936.238624	275.5
[M+NH4]+	955.279723	275.9
[M+K]+	976.209058	272.4
[M+H-H2O]+	920.243160	258.1
[M+HCOO]-	982.244101	276.7
[M+CH3COO]-	996.259751	279.5
[M+Na-2H]-	958.220566	280.6
[M]+	937.24535142	279.2
[M]-	937.24644858	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

938.253176

275.0

[M+Na]+

960.235118

278.8

[M-H]-

936.238624

275.5

[M+NH4]+

955.279723

275.9

[M+K]+

976.209058

272.4

[M+H-H2O]+

920.243160

258.1

[M+HCOO]-

982.244101

276.7

[M+CH3COO]-

996.259751

279.5

[M+Na-2H]-

958.220566

280.6

[M]+

937.24535142

279.2

[M]-

937.24644858

279.2

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

2-hydroxy-3-methylnonanoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe