CID 9872127

Milbemycin beta1

Structural Information

Molecular Formula
C32H48O7
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)OC)O)\CO)C)\C)O[C@@H]1C
InChI
InChI=1S/C32H48O7/c1-20-8-7-9-25(19-33)32(35)18-29(36-6)23(4)15-28(32)30(34)37-27-16-26(11-10-21(2)14-20)39-31(17-27)13-12-22(3)24(5)38-31/h7-10,15,20,22,24,26-29,33,35H,11-14,16-19H2,1-6H3/b8-7+,21-10+,25-9+/t20-,22-,24+,26+,27-,28-,29-,31-,32+/m0/s1
InChIKey
GVTIOOAINDAZRR-QKOZJOJASA-N
Compound name
(1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16E,19R,21R)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[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

25
Patents

544.34 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.34728 229.0
[M+Na]+ 567.32922 238.4
[M+NH4]+ 562.37382 236.0
[M+K]+ 583.30316 229.3
[M-H]- 543.33272 235.6
[M+Na-2H]- 565.31467 228.7
[M]+ 544.33945 232.1
[M]- 544.34055 232.1
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