CID 71581143

(15z,18z,21z,24z)-triacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C51H86N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1
InChIKey
VSWHXAABAUMXIZ-TUGBWWEVSA-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] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1193.5013 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1194.5086 332.6
[M+Na]+ 1216.4905 336.9
[M-H]- 1192.4940 332.0
[M+NH4]+ 1211.5351 332.7
[M+K]+ 1232.4645 327.3
[M+H-H2O]+ 1176.4986 314.1
[M+HCOO]- 1238.4995 332.3
[M+CH3COO]- 1252.5152 333.8
[M+Na-2H]- 1214.4760 337.0
[M]+ 1193.5008 334.0
[M]- 1193.5018 334.0
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.