CID 139591317

Tenvermectin c

Structural Information

Molecular Formula
C46H70O14
SMILES
CCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]([C@H](/C=C/C=C\4/[C@@]2([C@@H]([C@H]1O)OC4)O)C)O[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(C3)CC[C@@H]([C@H](O7)C)C
InChI
InChI=1S/C46H70O14/c1-10-30-18-34-44(49)56-33-19-32(60-45(22-33)17-16-24(2)27(5)59-45)15-14-26(4)41(25(3)12-11-13-31-23-53-43(40(30)48)46(31,34)50)57-38-21-36(52-9)42(29(7)55-38)58-37-20-35(51-8)39(47)28(6)54-37/h11-14,18,24-25,27-29,32-43,47-48,50H,10,15-17,19-23H2,1-9H3/b12-11+,26-14+,31-13+/t24-,25-,27+,28-,29-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,45-,46+/m0/s1
InChIKey
BCSHYJUZBCFRJQ-AHVXLLATSA-N
Compound name
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21S,24S)-22-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',11,13-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 289.3
[M+Na]+ 869.46578 287.3
[M+NH4]+ 864.51038 287.4
[M+K]+ 885.43972 295.6
[M-H]- 845.46928 281.9
[M+Na-2H]- 867.45123 302.8
[M]+ 846.47601 286.2
[M]- 846.47711 286.2
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.