CID 131808164

Anteisotridecanoyl-coa

Structural Information

Molecular Formula
C34H60N7O17P3S
SMILES
CCC(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/C34H60N7O17P3S/c1-5-22(2)12-10-8-6-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t22?,23-,27-,28-,29+,33-/m1/s1
InChIKey
PRCFQVOZXKIBSF-UZDIFWIKSA-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-methyldodecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

963.2979 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.30518 284.2
[M+Na]+ 986.28712 288.8
[M-H]- 962.29062 284.0
[M+NH4]+ 981.33172 285.1
[M+K]+ 1002.2611 281.4
[M+H-H2O]+ 946.29516 267.2
[M+HCOO]- 1008.2961 285.7
[M+CH3COO]- 1022.3118 288.3
[M+Na-2H]- 984.27257 288.7
[M]+ 963.29735 288.1
[M]- 963.29845 288.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.