CID 91666440

(3e,5z,8z,11z,14z)-icosapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C41H64N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C=C\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/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-20,28-30,34-36,40,51-52H,4-7,10,13,16,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-,20-19+/t30-,34-,35-,36+,40-/m1/s1
InChIKey
PHIGJHMEMQBUMA-MHBLKGGESA-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] (3E,5Z,8Z,11Z,14Z)-icosa-3,5,8,11,14-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.3292 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.3365 298.1
[M+Na]+ 1074.3184 305.9
[M+NH4]+ 1069.3630 302.4
[M+K]+ 1090.2924 298.4
[M-H]- 1050.3219 297.2
[M+Na-2H]- 1072.3039 302.8
[M]+ 1051.3287 301.2
[M]- 1051.3297 301.2
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.