CID 91666444

Trans-3-cis-5-octadienoyl-coa

Structural Information

Molecular Formula
C29H46N7O17P3S
SMILES
CC/C=C\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/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1
InChIKey
XMHCCMXYCWOYHF-GRQFGQEHSA-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] (3E,5Z)-octa-3,5-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.18835 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.195626 265.4
[M+Na]+ 912.177568 269.8
[M-H]- 888.181074 264.5
[M+NH4]+ 907.222173 266.0
[M+K]+ 928.151508 263.4
[M+H-H2O]+ 872.185610 248.9
[M+HCOO]- 934.186551 267.1
[M+CH3COO]- 948.202201 270.2
[M+Na-2H]- 910.163016 268.0
[M]+ 889.18780142 267.2
[M]- 889.18889858 267.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.