CID 71627226

(18z,21z,24z,27z,30z,33z)-3-oxohexatriacontahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C57H92N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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/C57H92N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1
InChIKey
CQOJMVGIWJUDPZ-JSNRCNKJSA-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] (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-18,21,24,27,30,33-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1287.5432 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1288.5505 344.4
[M+Na]+ 1310.5324 347.8
[M-H]- 1286.5359 344.8
[M+NH4]+ 1305.5770 344.4
[M+K]+ 1326.5064 337.5
[M+H-H2O]+ 1270.5405 325.2
[M+HCOO]- 1332.5414 343.7
[M+CH3COO]- 1346.5571 344.9
[M+Na-2H]- 1308.5179 350.6
[M]+ 1287.5427 346.2
[M]- 1287.5437 346.2
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.