CID 138453949

(1r,3r)-pyrethroyl-coa

Structural Information

Molecular Formula
C32H50N7O19P3S
SMILES
C/C(=C\[C@@H]1[C@H](C1(C)C)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)/C(=O)OC
InChI
InChI=1S/C32H50N7O19P3S/c1-16(29(44)53-6)11-17-20(32(17,4)5)30(45)62-10-9-34-19(40)7-8-35-27(43)24(42)31(2,3)13-55-61(51,52)58-60(49,50)54-12-18-23(57-59(46,47)48)22(41)28(56-18)39-15-38-21-25(33)36-14-37-26(21)39/h11,14-15,17-18,20,22-24,28,41-42H,7-10,12-13H2,1-6H3,(H,34,40)(H,35,43)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b16-11+/t17-,18-,20+,22-,23-,24+,28-/m1/s1
InChIKey
WNKXMJIVIPXJRK-JBVDTTRUSA-N
Compound name
methyl (E)-3-[(1R,3R)-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]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

961.20953 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.21681 253.7
[M+Na]+ 984.19875 260.4
[M-H]- 960.20225 256.2
[M+NH4]+ 979.24335 255.8
[M+K]+ 1000.1727 250.9
[M+H-H2O]+ 944.20679 236.1
[M+HCOO]- 1006.2077 257.1
[M+CH3COO]- 1020.2234 260.3
[M+Na-2H]- 982.18420 263.3
[M]+ 961.20898 258.7
[M]- 961.21008 258.7
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.