CID 90658502

(3-methylphenyl)itaconyl-coa

Structural Information

Molecular Formula
C33H46N7O19P3S
SMILES
CC1=CC(=CC=C1)/C=C(\CC(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b20-12+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
NUYXAUMLJJDWJX-GUJMCAJJSA-N
Compound name
(E)-3-[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]ethylsulfanylcarbonyl]-4-(3-methylphenyl)but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

969.1782 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.18548 275.9
[M+Na]+ 992.16742 280.7
[M-H]- 968.17092 278.0
[M+NH4]+ 987.21202 277.6
[M+K]+ 1008.1414 273.5
[M+H-H2O]+ 952.17546 258.2
[M+HCOO]- 1014.1764 278.3
[M+CH3COO]- 1028.1921 281.0
[M+Na-2H]- 990.15287 282.2
[M]+ 969.17765 284.0
[M]- 969.17875 284.0
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.