CID 102515422

2,4,6 octatrienedioyl-coa

Structural Information

Molecular Formula
C29H42N7O19P3S
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\C=C\C=C\C(=O)O)O
InChI
InChI=1S/C29H42N7O19P3S/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/h3-8,15-17,22-24,28,41-42H,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)/b4-3+,7-5+,8-6-/t17-,22-,23-,24+,28-/m1/s1
InChIKey
LOSREJIQKHGNJQ-SVYASFHVSA-N
Compound name
(2E,4E,6Z)-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-oxoocta-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

917.1469 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.15418 264.4
[M+Na]+ 940.13612 272.7
[M+NH4]+ 935.18072 269.2
[M+K]+ 956.11006 267.2
[M-H]- 916.13962 263.6
[M+Na-2H]- 938.12157 271.0
[M]+ 917.14635 267.6
[M]- 917.14745 267.6
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.