CID 440603

(s)-3-hydroxydodecanoyl-coa; (acyl-coa); [m+h]+;

Structural Information

Molecular Formula
C33H58N7O18P3S
SMILES
CCCCCCCCC[C@@H](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)O
InChI
InChI=1S/C33H58N7O18P3S/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/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1
InChIKey
IJFLXRCJWPKGKJ-AGWWUHEJSA-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] (3S)-3-hydroxydodecanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

12
Patents

965.27716 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.28444 283.6
[M+Na]+ 988.26638 287.6
[M-H]- 964.26988 283.3
[M+NH4]+ 983.31098 284.2
[M+K]+ 1004.2403 281.1
[M+H-H2O]+ 948.27442 266.7
[M+HCOO]- 1010.2754 284.8
[M+CH3COO]- 1024.2910 287.5
[M+Na-2H]- 986.25183 288.0
[M]+ 965.27661 285.9
[M]- 965.27771 285.9
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.