CID 134160358

Dihydroferuloyl-coa

Structural Information

Molecular Formula
C31H46N7O19P3S
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)CCC4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C31H46N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4,6,12,15-16,20,24-26,30,39,42-43H,5,7-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1
InChIKey
JUUQGRDBWMTHDA-HSJNEKGZSA-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] 3-(4-hydroxy-3-methoxyphenyl)propanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

945.1782 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.18548 278.3
[M+Na]+ 968.16742 284.0
[M-H]- 944.17092 279.0
[M+NH4]+ 963.21202 279.8
[M+K]+ 984.14136 276.9
[M+H-H2O]+ 928.17546 261.7
[M+HCOO]- 990.17640 280.5
[M+CH3COO]- 1004.1921 283.2
[M+Na-2H]- 966.15287 282.5
[M]+ 945.17765 283.1
[M]- 945.17875 283.1
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

No patent data available for this compound.