CID 6449959

3-(indol-3-yl)acryloyl-coa

Structural Information

Molecular Formula
C32H43N8O17P3S
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/C4=CNC5=CC=CC=C54)O
InChI
InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/b8-7+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
LQFMEOXXQRDBPP-BTOWARJYSA-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)-3-(1H-indol-3-yl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

936.16797 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.17525 273.5
[M+Na]+ 959.15719 283.2
[M+NH4]+ 954.20179 278.9
[M+K]+ 975.13113 277.7
[M-H]- 935.16069 274.0
[M+Na-2H]- 957.14264 275.6
[M]+ 936.16742 277.5
[M]- 936.16852 277.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe