CID 72193796

(3r,21z,24z,27z,30z)-3-hydroxyhexatriacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C57H98N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC[C@H](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)O
InChI
InChI=1S/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1
InChIKey
MIEDBYSONFBPDU-CJBYYQFHSA-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] (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriaconta-21,24,27,30-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1293.5902 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1294.5975 351.4
[M+Na]+ 1316.5794 354.9
[M-H]- 1292.5829 351.5
[M+NH4]+ 1311.6240 351.3
[M+K]+ 1332.5534 345.1
[M+H-H2O]+ 1276.5875 332.2
[M+HCOO]- 1338.5884 350.5
[M+CH3COO]- 1352.6041 351.5
[M+Na-2H]- 1314.5649 357.7
[M]+ 1293.5897 352.8
[M]- 1293.5907 352.8
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.