CID 72193747

(s)-3-hydroxyoctanedioyl-coa(5-)

Structural Information

Molecular Formula
C29H48N7O20P3S
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](CCCCC(=O)O)O)O
InChI
InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t16-,17+,22+,23+,24-,28+/m0/s1
InChIKey
CYUBPHQYPCCGFQ-HZHINSRMSA-N
Compound name
(6S)-8-[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]-6-hydroxy-8-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.1888 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.19608 271.0
[M+Na]+ 962.17802 273.6
[M-H]- 938.18152 271.5
[M+NH4]+ 957.22262 271.5
[M+K]+ 978.15196 268.4
[M+H-H2O]+ 922.18606 254.3
[M+HCOO]- 984.18700 272.3
[M+CH3COO]- 998.20265 275.2
[M+Na-2H]- 960.16347 276.4
[M]+ 939.18825 272.3
[M]- 939.18935 272.3
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.