CID 11966140

3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-coa

Structural Information

Molecular Formula
C32H50N7O19P3S
SMILES
CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)/CC(=O)O)C
InChI
InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1
InChIKey
BVEJAKPMABGOEE-JQQGIELXSA-N
Compound name
(3E)-3-[2-[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]ethylsulfanyl]-2-oxoethylidene]-7-methyloct-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

15
Patents

961.20953 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.21681 271.7
[M+Na]+ 984.19875 274.5
[M-H]- 960.20225 273.2
[M+NH4]+ 979.24335 272.6
[M+K]+ 1000.1727 268.1
[M+H-H2O]+ 944.20679 254.5
[M+HCOO]- 1006.2077 273.4
[M+CH3COO]- 1020.2234 276.3
[M+Na-2H]- 982.18420 278.6
[M]+ 961.20898 276.5
[M]- 961.21008 276.5
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