PubChemLite - (2s,6r,10r)-trimethyl-hendecanoyl-coa (C35H62N7O17P3S)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(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/C35H62N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h19-24,27-29,33,44-45H,7-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)

InChIKey

QCNISQOYPUIJJO-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] 2,6,10-trimethylundecanethioate

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]+	978.32088	283.2
[M+Na]+	1000.3028	287.4
[M-H]-	976.30632	284.6
[M+NH4]+	995.34742	284.5
[M+K]+	1016.2768	279.6
[M+H-H2O]+	960.31086	265.8
[M+HCOO]-	1022.3118	285.1
[M+CH3COO]-	1036.3275	287.7
[M+Na-2H]-	998.28827	290.4
[M]+	977.31305	291.0
[M]-	977.31415	291.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

978.32088

283.2

[M+Na]+

1000.3028

287.4

[M-H]-

976.30632

284.6

[M+NH4]+

995.34742

284.5

[M+K]+

1016.2768

279.6

[M+H-H2O]+

960.31086

265.8

[M+HCOO]-

1022.3118

285.1

[M+CH3COO]-

1036.3275

287.7

[M+Na-2H]-

998.28827

290.4

[M]+

977.31305

291.0

[M]-

977.31415

291.0

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

(2s,6r,10r)-trimethyl-hendecanoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe