CID 70679033

(4-coumaroyl)acetyl-coa(4-)

Structural Information

Molecular Formula
C32H44N7O19P3S
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)O
InChI
InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b8-5+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
FZWJGTSJBJBNKS-VVHSVQLPSA-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-hydroxyphenyl)-3-oxopent-4-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4
Patents

955.16254 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.16982 274.6
[M+Na]+ 978.15176 279.6
[M-H]- 954.15526 275.9
[M+NH4]+ 973.19636 276.1
[M+K]+ 994.12570 272.7
[M+H-H2O]+ 938.15980 257.2
[M+HCOO]- 1000.1607 276.8
[M+CH3COO]- 1014.1764 279.6
[M+Na-2H]- 976.13721 279.5
[M]+ 955.16199 280.8
[M]- 955.16309 280.8
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

patents stripe