CID 445461

4-(n,n-dimethylamino)cinnamoyl-coa

Structural Information

Molecular Formula
C32H47N8O17P3S
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=CC=C(C=C4)N(C)C)O
InChI
InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
WWUPGKDRUIPTRA-XITLLWRLSA-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-[4-(dimethylamino)phenyl]prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.1993 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.20658 276.9
[M+Na]+ 963.18852 282.6
[M-H]- 939.19202 278.1
[M+NH4]+ 958.23312 278.8
[M+K]+ 979.16246 275.5
[M+H-H2O]+ 923.19656 259.3
[M+HCOO]- 985.19750 279.4
[M+CH3COO]- 999.21315 282.1
[M+Na-2H]- 961.17397 283.7
[M]+ 940.19875 286.7
[M]- 940.19985 286.7
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

No patent data available for this compound.