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

960
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 231.1
[M+Na]+ 537.31869 235.3
[M-H]- 513.32219 234.0
[M+NH4]+ 532.36329 236.4
[M+K]+ 553.29263 235.0
[M+H-H2O]+ 497.32673 226.7
[M+HCOO]- 559.32767 230.1
[M+CH3COO]- 573.34332 234.8
[M+Na-2H]- 535.30414 227.1
[M]+ 514.32892 224.7
[M]- 514.33002 224.7
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.