CID 90657960

2e, 5z, 7e-tetradecatrienoyl-coa

Structural Information

Molecular Formula
C35H56N7O17P3S
SMILES
CCCCCC/C=C/C=C\C/C=C/C(=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/C35H56N7O17P3S/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/h9-12,14-15,22-24,28-30,34,45-46H,4-8,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b10-9+,12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1
InChIKey
XPVHXTGUZGACRU-MCFMHTHASA-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] (2E,5Z,7E)-tetradeca-2,5,7-trienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

971.2666 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.27388 282.5
[M+Na]+ 994.25582 290.3
[M+NH4]+ 989.30042 286.7
[M+K]+ 1010.2298 283.7
[M-H]- 970.25932 281.3
[M+Na-2H]- 992.24127 287.0
[M]+ 971.26605 285.3
[M]- 971.26715 285.3
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.