CID 9959038

Milbemycin a4

Structural Information

Molecular Formula
C32H46O7
SMILES
CC[C@@H]1[C@H](CC[C@@]2(O1)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)C
InChI
InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
InChIKey
VOZIAWLUULBIPN-LRBNAKOISA-N
Compound name
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-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
5
Annotation Hits

959
References

771
Patents

542.32434 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.33162 233.5
[M+Na]+ 565.31356 237.0
[M-H]- 541.31706 236.9
[M+NH4]+ 560.35816 238.9
[M+K]+ 581.28750 237.4
[M+H-H2O]+ 525.32160 230.6
[M+HCOO]- 587.32254 230.2
[M+CH3COO]- 601.33819 236.8
[M+Na-2H]- 563.29901 228.7
[M]+ 542.32379 229.2
[M]- 542.32489 229.2
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

patents stripe