CID 72551460

(2e,21z,24z,27z,30z,33z)-hexatriacontahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C57H94N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC/C=C/C(=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/C57H94N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1
InChIKey
HCKSDWYBQHGZRR-IAZRHCADSA-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] (2E,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,21,24,27,30,33-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1273.564 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1274.5713 347.0
[M+Na]+ 1296.5532 351.1
[M-H]- 1272.5567 346.6
[M+NH4]+ 1291.5978 347.0
[M+K]+ 1312.5272 340.8
[M+H-H2O]+ 1256.5613 328.0
[M+HCOO]- 1318.5622 346.3
[M+CH3COO]- 1332.5779 347.4
[M+Na-2H]- 1294.5387 351.9
[M]+ 1273.5635 348.3
[M]- 1273.5645 348.3
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

No patent data available for this compound.