CID 78120359

(7z,10z,13z,16z,19z)-3-oxodocosapentaenoyl-coa

Structural Information

Molecular Formula
C43H66N7O18P3S
SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)
InChIKey
SLYKKQSPRFJDAF-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxodocosa-7,10,13,16,19-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7314
References

0
Patents

1093.3398 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.3471 302.4
[M+Na]+ 1116.3290 305.8
[M-H]- 1092.3325 302.7
[M+NH4]+ 1111.3736 302.7
[M+K]+ 1132.3030 297.5
[M+H-H2O]+ 1076.3371 284.4
[M+HCOO]- 1138.3380 303.0
[M+CH3COO]- 1152.3537 305.1
[M+Na-2H]- 1114.3145 307.4
[M]+ 1093.3393 304.6
[M]- 1093.3403 304.6
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.