CID 70680291

3-oxoisooctadecanoyl-coa

Structural Information

Molecular Formula
C39H68N7O18P3S
SMILES
CC(C)CCCCCCCCCCCCC(=O)CC(=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
InChI
InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
InChIKey
VWIBFNJZEONKKS-LFZQUHGESA-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] 16-methyl-3-oxoheptadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1047.3555 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.3628 298.1
[M+Na]+ 1070.3447 302.0
[M-H]- 1046.3482 298.9
[M+NH4]+ 1065.3893 298.9
[M+K]+ 1086.3187 293.9
[M+H-H2O]+ 1030.3528 280.6
[M+HCOO]- 1092.3537 299.2
[M+CH3COO]- 1106.3694 301.5
[M+Na-2H]- 1068.3302 304.4
[M]+ 1047.3550 302.7
[M]- 1047.3560 302.7
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.