CID 86583431

3-methylundecanoyl-coa(4-)

Structural Information

Molecular Formula
C33H58N7O17P3S
SMILES
CCCCCCCCC(C)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/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(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)/t21?,22-,26-,27-,28+,32-/m1/s1
InChIKey
CEPVHZBZPCWHJZ-XIRPNGCASA-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] 3-methylundecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.2823 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.28958 280.9
[M+Na]+ 972.27152 285.5
[M-H]- 948.27502 280.7
[M+NH4]+ 967.31612 281.8
[M+K]+ 988.24546 278.3
[M+H-H2O]+ 932.27956 264.0
[M+HCOO]- 994.28050 282.5
[M+CH3COO]- 1008.2962 285.2
[M+Na-2H]- 970.25697 285.4
[M]+ 949.28175 284.8
[M]- 949.28285 284.8
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.