CID 71581231

(21z,24z,27z,30z)-3-oxohexatriacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C57H96N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=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/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1
InChIKey
JMBIRQSFRFXQDX-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)-3-oxohexatriaconta-21,24,27,30-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1291.5746 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1292.5819 352.4
[M+Na]+ 1314.5638 360.3
[M+NH4]+ 1309.6084 356.9
[M+K]+ 1330.5378 350.2
[M-H]- 1290.5673 352.6
[M+Na-2H]- 1312.5493 357.0
[M]+ 1291.5741 356.4
[M]- 1291.5751 356.4
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.