CID 51351753

Cis-tetradec-3-enoyl-coa

Structural Information

Molecular Formula
C35H60N7O17P3S
SMILES
CCCCCCCCCC/C=C\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/C35H60N7O17P3S/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/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13-/t24-,28-,29-,30+,34-/m1/s1
InChIKey
SSOCUKXLUZQJHU-AOVQAXKGSA-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] (Z)-tetradec-3-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

975.2979 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.30518 287.5
[M+Na]+ 998.28712 292.1
[M-H]- 974.29062 286.6
[M+NH4]+ 993.33172 288.0
[M+K]+ 1014.2611 284.7
[M+H-H2O]+ 958.29516 270.5
[M+HCOO]- 1020.2961 288.6
[M+CH3COO]- 1034.3118 291.2
[M+Na-2H]- 996.27257 290.7
[M]+ 975.29735 289.3
[M]- 975.29845 289.3
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

patents stripe