CID 71581038

(11z,14z,17z)-3-oxoicosatrienoyl-coa

Structural Information

Molecular Formula
C41H66N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)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
InChI
InChI=1S/C41H66N7O18P3S/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/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
InChIKey
DFYFQQXXTCLFNG-UBQHHBPXSA-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] (11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1069.3398 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.3471 300.3
[M+Na]+ 1092.3290 304.0
[M-H]- 1068.3325 300.4
[M+NH4]+ 1087.3736 300.7
[M+K]+ 1108.3030 295.8
[M+H-H2O]+ 1052.3371 282.6
[M+HCOO]- 1114.3380 301.0
[M+CH3COO]- 1128.3537 303.2
[M+Na-2H]- 1090.3145 305.2
[M]+ 1069.3393 302.7
[M]- 1069.3403 302.7
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.