CID 6440579

Milbemycin d

Structural Information

Molecular Formula
C33H48O7
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\C)O[C@@H]1C(C)C
InChI
InChI=1S/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1
InChIKey
BWCRYQGQPDBOAU-WZBVPYLGSA-N
Compound name
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[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
3
Annotation Hits

961
References

3178
Patents

556.34 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.34728 237.7
[M+Na]+ 579.32922 240.4
[M-H]- 555.33272 240.9
[M+NH4]+ 574.37382 242.4
[M+K]+ 595.30316 241.3
[M+H-H2O]+ 539.33726 235.2
[M+HCOO]- 601.33820 233.1
[M+CH3COO]- 615.35385 240.5
[M+Na-2H]- 577.31467 231.5
[M]+ 556.33945 233.2
[M]- 556.34055 233.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.