CID 46173442

Feruloylacetyl-coenzyme a

Structural Information

Molecular Formula
C33H46N7O20P3S
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)CC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b6-4+/t22-,26-,27-,28+,32-/m1/s1
InChIKey
KBVPPTKWCRMUEW-KEJNSVKLSA-N
Compound name
S-[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]ethyl] (E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

985.1731 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.18038 280.7
[M+Na]+ 1008.1623 285.6
[M-H]- 984.16582 282.5
[M+NH4]+ 1003.2069 282.2
[M+K]+ 1024.1363 278.3
[M+H-H2O]+ 968.17036 263.8
[M+HCOO]- 1030.1713 282.8
[M+CH3COO]- 1044.1870 285.5
[M+Na-2H]- 1006.1478 286.3
[M]+ 985.17255 286.1
[M]- 985.17365 286.1
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.