CID 72193743

(s)-3-hydroxydodecanedioyl-coa(5-)

Structural Information

Molecular Formula
C33H56N7O20P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t20-,21+,26+,27+,28-,32+/m0/s1
InChIKey
OOBIFVLIQDTVQU-IWSLRNGJSA-N
Compound name
(10S)-12-[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]ethylsulfanyl]-10-hydroxy-12-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

995.25134 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.25862 284.1
[M+Na]+ 1018.2406 286.7
[M-H]- 994.24406 284.6
[M+NH4]+ 1013.2852 284.5
[M+K]+ 1034.2145 280.9
[M+H-H2O]+ 978.24860 267.0
[M+HCOO]- 1040.2495 285.0
[M+CH3COO]- 1054.2652 287.6
[M+Na-2H]- 1016.2260 289.8
[M]+ 995.25079 285.3
[M]- 995.25189 285.3
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.