CID 72193812

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

Structural Information

Molecular Formula
C53H90N7O18P3S
SMILES
CCCCC/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/C53H90N7O18P3S/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/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,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)/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1
InChIKey
WGVPAMMHPYEHJA-HLEWXMEVSA-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)-3-hydroxydotriaconta-17,20,23,26-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1237.5276 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1238.5349 339.0
[M+Na]+ 1260.5168 342.6
[M-H]- 1236.5203 339.1
[M+NH4]+ 1255.5614 339.1
[M+K]+ 1276.4908 333.3
[M+H-H2O]+ 1220.5249 320.1
[M+HCOO]- 1282.5258 338.5
[M+CH3COO]- 1296.5415 339.8
[M+Na-2H]- 1258.5023 345.0
[M]+ 1237.5271 340.6
[M]- 1237.5281 340.6
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.