CID 5462214

3-methylglutaconyl-coa

Structural Information

Molecular Formula
C27H42N7O19P3S
SMILES
C/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/CC(=O)O
InChI
InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+
InChIKey
GXKSHRDAHFLWPN-NTEUORMPSA-N
Compound name
(E)-5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

175
Patents

893.1469 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.15418 259.5
[M+Na]+ 916.13612 262.6
[M-H]- 892.13962 260.1
[M+NH4]+ 911.18072 260.3
[M+K]+ 932.11006 257.0
[M+H-H2O]+ 876.14416 243.0
[M+HCOO]- 938.14510 261.4
[M+CH3COO]- 952.16075 264.5
[M+Na-2H]- 914.12157 264.6
[M]+ 893.14635 262.5
[M]- 893.14745 262.5
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

patents stripe