CID 72193686

Octanedioyl-coa(5-)

Structural Information

Molecular Formula
C29H48N7O19P3S
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)CCCCCCC(=O)O)O
InChI
InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t17-,22-,23-,24+,28-/m1/s1
InChIKey
DBCRIBJPCBKAME-NOQDIWQESA-N
Compound name
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]-8-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

923.19385 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.20113 270.3
[M+Na]+ 946.18307 273.7
[M-H]- 922.18657 270.1
[M+NH4]+ 941.22767 270.8
[M+K]+ 962.15701 267.9
[M+H-H2O]+ 906.19111 253.8
[M+HCOO]- 968.19205 271.7
[M+CH3COO]- 982.20770 274.7
[M+Na-2H]- 944.16852 274.4
[M]+ 923.19330 271.5
[M]- 923.19440 271.5
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

patents stripe