CID 446969

4-hydroxybenzyl coenzyme a

Structural Information

Molecular Formula
C28H42N7O17P3S
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)NCCSCC4=CC=C(C=C4)O)O
InChI
InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
InChIKey
FZQUTWRNQJPTSH-SXQYHYLKSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.1571 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.164376 267.7
[M+Na]+ 896.146318 274.1
[M-H]- 872.149824 267.1
[M+NH4]+ 891.190923 269.2
[M+K]+ 912.120258 267.9
[M+H-H2O]+ 856.154360 251.0
[M+HCOO]- 918.155301 270.1
[M+CH3COO]- 932.170951 273.1
[M+Na-2H]- 894.131766 269.8
[M]+ 873.15655142 272.5
[M]- 873.15764858 272.5
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

No patent data available for this compound.