CID 171118895

2e,5z,8z,11z-tetradecatetraenoyl-coa

Structural Information

Molecular Formula
C35H54N7O17P3S
SMILES
CC/C=C\C/C=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/C35H54N7O17P3S/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/h5-6,8-9,11-12,14-15,22-24,28-30,34,45-46H,4,7,10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-,9-8-,12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1
InChIKey
CQYUIXMUJFYAOM-LHRXPXMPSA-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,8Z,11Z)-tetradeca-2,5,8,11-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

969.251 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.25828 280.8
[M+Na]+ 992.24022 285.0
[M-H]- 968.24372 280.1
[M+NH4]+ 987.28482 281.3
[M+K]+ 1008.2142 277.8
[M+H-H2O]+ 952.24826 263.7
[M+HCOO]- 1014.2492 282.0
[M+CH3COO]- 1028.2649 284.7
[M+Na-2H]- 990.22567 283.9
[M]+ 969.25045 282.5
[M]- 969.25155 282.5
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.