CID 71448920

(+)-7-epi-jasmonoyl-coa

Structural Information

Molecular Formula
C33H52N7O18P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=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/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1
InChIKey
WQKKCPPNDKSAIU-CBGYDUJUSA-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] 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

959.2302 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.23748 276.4
[M+Na]+ 982.21942 281.4
[M-H]- 958.22292 277.1
[M+NH4]+ 977.26402 277.7
[M+K]+ 998.19336 278.1
[M+H-H2O]+ 942.22746 259.9
[M+HCOO]- 1004.2284 278.4
[M+CH3COO]- 1018.2441 281.1
[M+Na-2H]- 980.20487 277.8
[M]+ 959.22965 278.0
[M]- 959.23075 278.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.