CID 52922025

Coa(22:2(13z,16z))

Structural Information

Molecular Formula
C43H74N7O17P3S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1C(C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-/t32-,36?,37?,38+,42-/m1/s1
InChIKey
ZLXWEKYVHIYDIY-FXJMERBRSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,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] (13Z,16Z)-docosa-13,16-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1085.4075 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.4148 311.2
[M+Na]+ 1108.3967 318.9
[M+NH4]+ 1103.4413 315.2
[M+K]+ 1124.3707 310.8
[M-H]- 1084.4002 310.1
[M+Na-2H]- 1106.3822 314.7
[M]+ 1085.4070 314.2
[M]- 1085.4080 314.2
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.