CID 22833664

3-oxooctadecanoyl-coa

Structural Information

Molecular Formula
C39H68N7O18P3S
SMILES
CCCCCCCCCCCCCCCC(=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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(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
LGOGWHDPDVAUNY-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] 3-oxooctadecanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

10
Patents

1047.3555 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.3628 300.4
[M+Na]+ 1070.3447 304.4
[M-H]- 1046.3482 300.3
[M+NH4]+ 1065.3893 300.9
[M+K]+ 1086.3187 296.5
[M+H-H2O]+ 1030.3528 283.0
[M+HCOO]- 1092.3537 301.2
[M+CH3COO]- 1106.3694 303.4
[M+Na-2H]- 1068.3302 305.3
[M]+ 1047.3550 303.0
[M]- 1047.3560 303.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe