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

961
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]+ 543.331616 232.3
[M+Na]+ 565.313558 236.2
[M-H]- 541.317064 237.0
[M+NH4]+ 560.358163 238.4
[M+K]+ 581.287498 237.3
[M+H-H2O]+ 525.321600 229.1
[M+HCOO]- 587.322541 230.6
[M+CH3COO]- 601.338191 236.3
[M+Na-2H]- 563.299006 227.9
[M]+ 542.32379142 229.6
[M]- 542.32488858 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.