CID 131708353

2-hydroxy-3-methyldodecanoyl-coa

Structural Information

Molecular Formula
C34H60N7O18P3S
SMILES
CCCCCCCCCC(C)C(C(=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)O
InChI
InChI=1S/C34H60N7O18P3S/c1-5-6-7-8-9-10-11-12-21(2)25(43)33(47)63-16-15-36-23(42)13-14-37-31(46)28(45)34(3,4)18-56-62(53,54)59-61(51,52)55-17-22-27(58-60(48,49)50)26(44)32(57-22)41-20-40-24-29(35)38-19-39-30(24)41/h19-22,25-28,32,43-45H,5-18H2,1-4H3,(H,36,42)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/t21?,22-,25?,26-,27-,28+,32-/m1/s1
InChIKey
QVMHSWYPRSCCHY-ZVRLPPNOSA-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] 2-hydroxy-3-methyldodecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

979.29285 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.30013 285.8
[M+Na]+ 1002.2821 294.1
[M+NH4]+ 997.32667 290.5
[M+K]+ 1018.2560 287.5
[M-H]- 978.28557 285.1
[M+Na-2H]- 1000.2675 291.3
[M]+ 979.29230 289.2
[M]- 979.29340 289.2
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.