CID 71581259

(21z,24z,27z,30z)-hexatriacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C57H98N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=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/C57H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4-7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1
InChIKey
FLEXVBLUUFFABO-GEMDTXPYSA-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] (21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1277.5953 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.6026 351.3
[M+Na]+ 1300.5845 355.6
[M-H]- 1276.5880 350.7
[M+NH4]+ 1295.6291 351.3
[M+K]+ 1316.5585 345.2
[M+H-H2O]+ 1260.5926 332.3
[M+HCOO]- 1322.5935 350.5
[M+CH3COO]- 1336.6092 351.5
[M+Na-2H]- 1298.5700 356.3
[M]+ 1277.5948 352.6
[M]- 1277.5958 352.6
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.