CID 162393672

3-oxo-6z-dodecenoyl-coa

Structural Information

Molecular Formula
C33H54N7O18P3S
SMILES
CCCCC/C=C\CCC(=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/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-20,22,26-28,32,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b9-8-/t22-,26-,27-,28+,32-/m1/s1
InChIKey
QERQHDHPFGSFJE-KOYMAPEVSA-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-oxododec-6-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

961.2459 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.25318 278.6
[M+Na]+ 984.23512 282.5
[M-H]- 960.23862 278.6
[M+NH4]+ 979.27972 279.3
[M+K]+ 1000.2091 275.4
[M+H-H2O]+ 944.24316 261.7
[M+HCOO]- 1006.2441 280.0
[M+CH3COO]- 1020.2598 282.7
[M+Na-2H]- 982.22057 282.9
[M]+ 961.24535 281.3
[M]- 961.24645 281.3
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.