CID 3081660

Dihydrocinnamoyl-coa

Structural Information

Molecular Formula
C30H44N7O17P3S
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)CCC4=CC=CC=C4)O
InChI
InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
InChIKey
HYSDRCZPYSOWME-FUEUKBNZSA-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] 3-phenylpropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

77
Patents

899.1727 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.17998 269.1
[M+Na]+ 922.16192 277.5
[M+NH4]+ 917.20652 273.6
[M+K]+ 938.13586 272.3
[M-H]- 898.16542 268.2
[M+Na-2H]- 920.14737 274.4
[M]+ 899.17215 272.1
[M]- 899.17325 272.1
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