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 263.6
[M+Na]+ 940.13612 266.6
[M-H]- 916.13962 263.6
[M+NH4]+ 935.18072 264.1
[M+K]+ 956.11006 261.0
[M+H-H2O]+ 900.14416 247.0
[M+HCOO]- 962.14510 265.1
[M+CH3COO]- 976.16075 268.2
[M+Na-2H]- 938.12157 267.5
[M]+ 917.14635 264.6
[M]- 917.14745 264.6
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.