CID 53481380

2-carboxymethyl-3-hydroxyphenylpropionyl-coa

Structural Information

Molecular Formula
C32H46N7O20P3S
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(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC=CC=C4)O)O
InChI
InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1
InChIKey
DVSQFPLMOLPRDU-RECDSHRVSA-N
Compound name
3-[2-[3-[[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]ethylsulfanylcarbonyl]-4-hydroxy-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

973.1731 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.18038 274.5
[M+Na]+ 996.16232 278.5
[M-H]- 972.16582 277.0
[M+NH4]+ 991.20692 276.1
[M+K]+ 1012.1363 272.3
[M+H-H2O]+ 956.17036 256.4
[M+HCOO]- 1018.1713 276.8
[M+CH3COO]- 1032.1870 279.5
[M+Na-2H]- 994.14777 281.7
[M]+ 973.17255 282.4
[M]- 973.17365 282.4
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.