CID 171119040

3-oxo-5z-octenoyl-coa

Structural Information

Molecular Formula
C29H46N7O18P3S
SMILES
CC/C=C\CC(=O)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/C29H46N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h5-6,15-16,18,22-24,28,40-41H,4,7-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/b6-5-/t18-,22-,23-,24+,28-/m1/s1
InChIKey
NDHNUJRHOSEDTR-UTHBTJAGSA-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)-3-oxooct-5-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.1833 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.19058 265.4
[M+Na]+ 928.17252 269.3
[M-H]- 904.17602 265.3
[M+NH4]+ 923.21712 266.2
[M+K]+ 944.14646 262.8
[M+H-H2O]+ 888.18056 248.9
[M+HCOO]- 950.18150 267.2
[M+CH3COO]- 964.19715 270.2
[M+Na-2H]- 926.15797 269.4
[M]+ 905.18275 268.1
[M]- 905.18385 268.1
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.