CID 86289624

(9z,12z)-tetradecadienoyl-coa(4-)

Structural Information

Molecular Formula
C35H58N7O17P3S
SMILES
C/C=C\C/C=C\CCCCCCCC(=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/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1
InChIKey
UIYRZFVFYYEGIW-OHYBMVPISA-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] (9Z,12Z)-tetradeca-9,12-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

973.2823 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.28958 285.3
[M+Na]+ 996.27152 289.7
[M-H]- 972.27502 284.4
[M+NH4]+ 991.31612 285.8
[M+K]+ 1012.2455 282.4
[M+H-H2O]+ 956.27956 268.2
[M+HCOO]- 1018.2805 286.4
[M+CH3COO]- 1032.2962 289.0
[M+Na-2H]- 994.25697 288.4
[M]+ 973.28175 287.0
[M]- 973.28285 287.0
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.