CID 155920178

(6z)-octenoyl-coa

Structural Information

Molecular Formula
C29H48N7O17P3S
SMILES
C/C=C\CCCCC(=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/C29H48N7O17P3S/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/h4-5,16-18,22-24,28,39-40H,6-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b5-4-/t18-,22-,23-,24+,28-/m1/s1
InChIKey
VPCJPSQOELOJTD-QRAXJIFUSA-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)-oct-6-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.20404 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.211316 267.6
[M+Na]+ 914.193258 272.2
[M-H]- 890.196764 266.6
[M+NH4]+ 909.237863 268.3
[M+K]+ 930.167198 265.7
[M+H-H2O]+ 874.201300 251.2
[M+HCOO]- 936.202241 269.3
[M+CH3COO]- 950.217891 272.3
[M+Na-2H]- 912.178706 270.3
[M]+ 891.20349142 269.5
[M]- 891.20458858 269.5
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.