CID 90658858

(5e)-3-oxo-dodecenoyl-coa

Structural Information

Molecular Formula
C33H54N7O18P3S
SMILES
CCCCCC/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/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/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b10-9+/t22-,26-,27-,28+,32-/m1/s1
InChIKey
VKLHSLOWDWGVGP-WOABMHMMSA-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] (E)-3-oxododec-5-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

961.2459 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.25318 280.2
[M+Na]+ 984.23512 288.3
[M+NH4]+ 979.27972 284.7
[M+K]+ 1000.2091 282.0
[M-H]- 960.23862 279.3
[M+Na-2H]- 982.22057 285.6
[M]+ 961.24535 283.3
[M]- 961.24645 283.3
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.