CID 72551490

(3r,17z,20z,23z,26z,29z)-3-hydroxydotriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C53H88N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC[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/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1
InChIKey
KPOSZALBEXIMSM-JMHZWYDESA-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,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-17,20,23,26,29-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1235.512 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1236.5193 336.9
[M+Na]+ 1258.5012 340.3
[M-H]- 1234.5047 337.1
[M+NH4]+ 1253.5458 336.9
[M+K]+ 1274.4752 331.1
[M+H-H2O]+ 1218.5093 317.9
[M+HCOO]- 1280.5102 336.4
[M+CH3COO]- 1294.5259 337.7
[M+Na-2H]- 1256.4867 342.8
[M]+ 1235.5115 338.4
[M]- 1235.5125 338.4
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.