CID 86289622

(8z,11z)-icosadienoyl-coa

Structural Information

Molecular Formula
C41H70N7O17P3S
SMILES
CCCCCCCC/C=C\C/C=C\CCCCCCC(=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/C41H70N7O17P3S/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/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
InChIKey
IDZIQDSITPCMGI-YJDSXOKISA-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] (8Z,11Z)-icosa-8,11-dienethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1057.3762 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.3835 304.9
[M+Na]+ 1080.3654 309.4
[M-H]- 1056.3689 304.1
[M+NH4]+ 1075.4100 305.3
[M+K]+ 1096.3394 301.2
[M+H-H2O]+ 1040.3735 287.3
[M+HCOO]- 1102.3744 305.5
[M+CH3COO]- 1116.3901 307.6
[M+Na-2H]- 1078.3509 308.6
[M]+ 1057.3757 306.6
[M]- 1057.3767 306.6
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.