CID 440604

3-oxododecanoyl-coa

Structural Information

Molecular Formula
C33H56N7O18P3S
SMILES
CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C33H56N7O18P3S/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/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1
InChIKey
HQANBZHVWIDNQZ-IIZVUBDFSA-N
Compound name
S-[2-[3-[[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] 3-oxododecanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

19
Patents

963.26154 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.26882 280.8
[M+Na]+ 986.25076 284.8
[M-H]- 962.25426 280.7
[M+NH4]+ 981.29536 281.5
[M+K]+ 1002.2247 277.7
[M+H-H2O]+ 946.25880 264.0
[M+HCOO]- 1008.2597 282.2
[M+CH3COO]- 1022.2754 284.9
[M+Na-2H]- 984.23621 285.2
[M]+ 963.26099 283.5
[M]- 963.26209 283.5
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.