CID 10553868

Milbemycin beta12

Structural Information

Molecular Formula
C31H46O6
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/[C@@]4(C[C@@H](C(=C[C@H]4C(=O)O3)C)O)O)\C)C)\C)O[C@@H]1C
InChI
InChI=1S/C31H46O6/c1-19-8-7-9-23(5)31(34)18-28(32)22(4)15-27(31)29(33)35-26-16-25(11-10-20(2)14-19)37-30(17-26)13-12-21(3)24(6)36-30/h7-10,15,19,21,24-28,32,34H,11-14,16-18H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25+,26-,27-,28-,30-,31+/m0/s1
InChIKey
LJOBOTWVBIZFLJ-NTGTVSSRSA-N
Compound name
(1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16E,19R,21R)-7,9-dihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

950
References

0
Patents

514.32947 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33675 222.4
[M+Na]+ 537.31869 232.5
[M+NH4]+ 532.36329 230.2
[M+K]+ 553.29263 223.1
[M-H]- 513.32219 229.5
[M+Na-2H]- 535.30414 222.7
[M]+ 514.32892 225.9
[M]- 514.33002 225.9
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.