CID 72551501

(3r,8z,11z,14z)-3-hydroxyicosatrienoyl-coa(4-)

Structural Information

Molecular Formula
C41H68N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCC[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/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1
InChIKey
GFVFSXUAKLZOGC-NULWUIHISA-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,8Z,11Z,14Z)-3-hydroxyicosa-8,11,14-trienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1071.3555 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1072.3628 303.3
[M+Na]+ 1094.3447 311.4
[M+NH4]+ 1089.3893 307.9
[M+K]+ 1110.3187 303.8
[M-H]- 1070.3482 302.7
[M+Na-2H]- 1092.3302 308.4
[M]+ 1071.3550 306.8
[M]- 1071.3560 306.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.