CID 71627221

(16z,19z,22z,25z,28z,31z)-3-oxotetratriacontahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C55H88N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=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/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1
InChIKey
DSDSWZHOYIWIQK-MPCBISQCSA-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] (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-16,19,22,25,28,31-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1259.512 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.5193 338.2
[M+Na]+ 1282.5012 341.6
[M-H]- 1258.5047 338.6
[M+NH4]+ 1277.5458 338.3
[M+K]+ 1298.4752 331.6
[M+H-H2O]+ 1242.5093 319.1
[M+HCOO]- 1304.5102 337.7
[M+CH3COO]- 1318.5259 339.0
[M+Na-2H]- 1280.4867 344.2
[M]+ 1259.5115 340.1
[M]- 1259.5125 340.1
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.