CID 131819685

Isooctadecanoyl-coa

Structural Information

Molecular Formula
C39H70N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCC(=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/C39H70N7O17P3S/c1-27(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-30(48)67-22-21-41-29(47)19-20-42-37(51)34(50)39(3,4)24-60-66(57,58)63-65(55,56)59-23-28-33(62-64(52,53)54)32(49)38(61-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,49-50H,5-24H2,1-4H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
InChIKey
ARSPGTDSZGAXMP-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-methylheptadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1033.3762 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.3835 300.5
[M+Na]+ 1056.3654 305.1
[M-H]- 1032.3689 300.4
[M+NH4]+ 1051.4100 301.3
[M+K]+ 1072.3394 297.0
[M+H-H2O]+ 1016.3735 283.1
[M+HCOO]- 1078.3744 301.5
[M+CH3COO]- 1092.3901 303.7
[M+Na-2H]- 1054.3509 305.5
[M]+ 1033.3757 304.4
[M]- 1033.3767 304.4
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.