CID 129626736

2-hydroxydodecanoyl-coa

Structural Information

Molecular Formula
C33H58N7O18P3S
SMILES
CCCCCCCCCCC(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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-21(41)32(46)62-16-15-35-23(42)13-14-36-30(45)27(44)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-26(57-59(47,48)49)25(43)31(56-22)40-20-39-24-28(34)37-19-38-29(24)40/h19-22,25-27,31,41,43-44H,4-18H2,1-3H3,(H,35,42)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21?,22-,25-,26-,27+,31-/m1/s1
InChIKey
DGCUOCHMLBJZEF-NJLCRHPKSA-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-hydroxydodecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.27716 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.28444 283.3
[M+Na]+ 988.26638 291.4
[M+NH4]+ 983.31098 287.7
[M+K]+ 1004.2403 284.9
[M-H]- 964.26988 282.3
[M+Na-2H]- 986.25183 288.0
[M]+ 965.27661 286.4
[M]- 965.27771 286.4
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.