CID 72193820

(3r,19z,22z,25z,28z)-3-hydroxytetratriacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C55H94N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@H](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)O
InChI
InChI=1S/C55H94N7O18P3S/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/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1
InChIKey
FHKKUUCZVAKCBE-QQFDMKDCSA-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] (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriaconta-19,22,25,28-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1265.5588 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1266.5661 345.2
[M+Na]+ 1288.5480 348.8
[M-H]- 1264.5515 345.3
[M+NH4]+ 1283.5926 345.2
[M+K]+ 1304.5220 339.2
[M+H-H2O]+ 1248.5561 326.2
[M+HCOO]- 1310.5570 344.5
[M+CH3COO]- 1324.5727 345.7
[M+Na-2H]- 1286.5335 351.4
[M]+ 1265.5583 346.8
[M]- 1265.5593 346.8
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.