CID 90658768

Ricinoleoyl-coa

Structural Information

Molecular Formula
C39H68N7O18P3S
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=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)O
InChI
InChI=1S/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(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/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1
InChIKey
BHVZCCKRRPYXCV-MGNVXPIMSA-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] (Z,12R)-12-hydroxyoctadec-9-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

1047.3555 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.3628 301.0
[M+Na]+ 1070.3447 309.0
[M+NH4]+ 1065.3893 305.4
[M+K]+ 1086.3187 301.6
[M-H]- 1046.3482 300.3
[M+Na-2H]- 1068.3302 305.6
[M]+ 1047.3550 304.3
[M]- 1047.3560 304.3
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

patents stripe