CID 11585730

Lepimectin major component

Structural Information

Molecular Formula
C41H53NO10
SMILES
CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC(=O)/C(=N\OC)/C6=CC=CC=C6)\C)C
InChI
InChI=1S/C41H53NO10/c1-7-33-24(2)18-19-40(52-33)22-31-21-30(51-40)17-16-26(4)36(50-39(45)34(42-47-6)28-13-9-8-10-14-28)25(3)12-11-15-29-23-48-37-35(43)27(5)20-32(38(44)49-31)41(29,37)46/h8-16,20,24-25,30-33,35-37,43,46H,7,17-19,21-23H2,1-6H3/b12-11+,26-16+,29-15+,42-34-/t24-,25-,30+,31-,32-,33+,35+,36+,37+,40+,41+/m0/s1
InChIKey
HICUREFSAIZXFQ-JOWPUVSESA-N
Compound name
[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2Z)-2-methoxyimino-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

719.36694 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.37422 261.6
[M+Na]+ 742.35616 268.4
[M+NH4]+ 737.40076 266.0
[M+K]+ 758.33010 270.7
[M-H]- 718.35966 269.6
[M+Na-2H]- 740.34161 278.6
[M]+ 719.36639 264.5
[M]- 719.36749 264.5
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

patents stripe