CID 139591318

Tenvermectin d

Structural Information

Molecular Formula
C46H70O14
SMILES
CC[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)CC[C@@H]([C@H](O7)C)C)O
InChI
InChI=1S/C46H70O14/c1-10-30-12-11-13-31-23-53-43-39(47)26(4)18-34(46(31,43)50)44(49)56-33-19-32(60-45(22-33)17-16-24(2)27(5)59-45)15-14-25(3)41(30)57-38-21-36(52-9)42(29(7)55-38)58-37-20-35(51-8)40(48)28(6)54-37/h11-14,18,24,27-30,32-43,47-48,50H,10,15-17,19-23H2,1-9H3/b12-11+,25-14+,31-13+/t24-,27+,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,45-,46+/m0/s1
InChIKey
LRRLXHFQOQAAEL-DJEUOMBCSA-N
Compound name
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21S,24S)-13-ethyl-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

846.47656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.48384 293.0
[M+Na]+ 869.46578 294.3
[M-H]- 845.46928 287.9
[M+NH4]+ 864.51038 292.8
[M+K]+ 885.43972 287.6
[M+H-H2O]+ 829.47382 284.0
[M+HCOO]- 891.47476 293.6
[M+CH3COO]- 905.49041 296.2
[M+Na-2H]- 867.45123 312.9
[M]+ 846.47601 299.5
[M]- 846.47711 299.5
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

No patent data available for this compound.