CID 76871849

Milbemycin alpha2

Structural Information

Molecular Formula
C32H46O7
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]5OC)C)C(=O)O3)O)C)\C)O[C@@H]1C
InChI
InChI=1S/C32H46O7/c1-19-8-7-9-24-18-36-29-28(35-6)22(4)15-27(32(24,29)34)30(33)37-26-16-25(11-10-20(2)14-19)39-31(17-26)13-12-21(3)23(5)38-31/h7-10,15,19,21,23,25-29,34H,11-14,16-18H2,1-6H3/b8-7+,20-10+,24-9+/t19-,21-,23+,25+,26-,27-,28+,29+,31-,32+/m0/s1
InChIKey
JAPXVXGBNCCGCS-RFEBHRRASA-N
Compound name
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[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
1
Annotation Hits

960
References

0
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 232.3
[M+Na]+ 565.31356 236.2
[M-H]- 541.31706 237.0
[M+NH4]+ 560.35816 238.4
[M+K]+ 581.28750 237.3
[M+H-H2O]+ 525.32160 229.1
[M+HCOO]- 587.32254 230.6
[M+CH3COO]- 601.33819 236.3
[M+Na-2H]- 563.29901 227.9
[M]+ 542.32379 229.6
[M]- 542.32489 229.6
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.