CID 446968

4-hydroxyphenacyl coenzyme a

Structural Information

Molecular Formula
C29H42N7O18P3S
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)NCCSCC(=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
InChIKey
ZQLMPRRTUJBILA-VXAHOBLNSA-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-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.152 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.15928 269.1
[M+Na]+ 924.14122 274.9
[M-H]- 900.14472 269.5
[M+NH4]+ 919.18582 270.7
[M+K]+ 940.11516 268.4
[M+H-H2O]+ 884.14926 252.2
[M+HCOO]- 946.15020 271.6
[M+CH3COO]- 960.16585 274.5
[M+Na-2H]- 922.12667 272.6
[M]+ 901.15145 274.8
[M]- 901.15255 274.8
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.