CID 71627231

(10z,13z,16z)-3-oxodocosatrienoyl-coa(4-)

Structural Information

Molecular Formula
C43H70N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)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
InChI
InChI=1S/C43H70N7O18P3S/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/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1
InChIKey
GPKHWNMCLWDFOL-VCMLSESPSA-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] (10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1097.3711 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1098.3784 306.7
[M+Na]+ 1120.3603 310.4
[M-H]- 1096.3638 306.9
[M+NH4]+ 1115.4049 307.1
[M+K]+ 1136.3343 302.0
[M+H-H2O]+ 1080.3684 288.8
[M+HCOO]- 1142.3693 307.2
[M+CH3COO]- 1156.3850 309.3
[M+Na-2H]- 1118.3458 311.9
[M]+ 1097.3706 309.1
[M]- 1097.3716 309.1
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.