CID 122706482

3-oxo-7z-tetradecenoyl-coa

Structural Information

Molecular Formula
C35H58N7O18P3S
SMILES
CCCCCC/C=C\CCCC(=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/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-22,24,28-30,34,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b10-9-/t24-,28-,29-,30+,34-/m1/s1
InChIKey
BEPLLRGJVXAEJI-TWAFKMGKSA-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-oxotetradec-7-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

989.27716 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.28444 285.2
[M+Na]+ 1012.2664 289.1
[M-H]- 988.26988 285.1
[M+NH4]+ 1007.3110 285.8
[M+K]+ 1028.2403 281.7
[M+H-H2O]+ 972.27442 268.1
[M+HCOO]- 1034.2754 286.4
[M+CH3COO]- 1048.2910 289.0
[M+Na-2H]- 1010.2518 289.7
[M]+ 989.27661 287.8
[M]- 989.27771 287.8
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.