CID 72193699

3-oxodecanedioyl-coa(5-)

Structural Information

Molecular Formula
C31H50N7O20P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(=O)O)O
InChI
InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t19-,24-,25-,26+,30-/m1/s1
InChIKey
KWGOAMVVCDRMMC-PVMJKYSESA-N
Compound name
10-[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]ethylsulfanyl]-8,10-dioxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.2044 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.21168 274.7
[M+Na]+ 988.19362 277.4
[M-H]- 964.19712 275.4
[M+NH4]+ 983.23822 275.2
[M+K]+ 1004.1676 271.4
[M+H-H2O]+ 948.20166 257.9
[M+HCOO]- 1010.2026 276.0
[M+CH3COO]- 1024.2183 278.8
[M+Na-2H]- 986.17907 280.3
[M]+ 965.20385 276.5
[M]- 965.20495 276.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.