CID 131819684

Isododecanoyl-coa

Structural Information

Molecular Formula
C33H58N7O17P3S
SMILES
CC(C)CCCCCCCCC(=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/C33H58N7O17P3S/c1-21(2)11-9-7-5-6-8-10-12-24(42)61-16-15-35-23(41)13-14-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
InChIKey
MBJBKIWXWSTSSK-GMHMEAMDSA-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] 10-methylundecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

949.2823 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.28958 281.6
[M+Na]+ 972.27152 289.6
[M+NH4]+ 967.31612 285.8
[M+K]+ 988.24546 283.1
[M-H]- 948.27502 280.4
[M+Na-2H]- 970.25697 286.0
[M]+ 949.28175 284.5
[M]- 949.28285 284.5
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.