CID 72193730

Trans-2-octenedioyl-coa(5-)

Structural Information

Molecular Formula
C29H46N7O19P3S
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/CCCCC(=O)O)O
InChI
InChI=1S/C29H46N7O19P3S/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/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b8-6+/t17-,22-,23-,24+,28-/m1/s1
InChIKey
UUCJVAJRAMBJMP-WBKFOJBMSA-N
Compound name
(E)-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-oxooct-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.1782 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.18548 268.1
[M+Na]+ 944.16742 271.3
[M-H]- 920.17092 267.9
[M+NH4]+ 939.21202 268.6
[M+K]+ 960.14136 265.6
[M+H-H2O]+ 904.17546 251.5
[M+HCOO]- 966.17640 269.5
[M+CH3COO]- 980.19205 272.5
[M+Na-2H]- 942.15287 272.1
[M]+ 921.17765 269.2
[M]- 921.17875 269.2
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.