CID 156028060

Milbemycin b

Structural Information

Molecular Formula
C31H46O7
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)OC1
InChI
InChI=1S/C31H46O7/c1-20-7-6-8-24(18-32)31(34)17-28(35-5)23(4)14-27(31)29(33)37-26-15-25(10-9-21(2)13-20)38-30(16-26)12-11-22(3)19-36-30/h6-9,14,20,22,25-28,32,34H,10-13,15-19H2,1-5H3/b7-6+,21-9+,24-8+/t20-,22-,25+,26-,27-,28-,30-,31+/m0/s1
InChIKey
ARCIBVHECBKSNA-GCMMJTPSSA-N
Compound name
(1S,4R,5'S,7S,9S,10E,12E,14R,16E,19R,21S)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[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

0
Patents

530.32434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.33162 225.2
[M+Na]+ 553.31356 234.4
[M+NH4]+ 548.35816 232.4
[M+K]+ 569.28750 225.3
[M-H]- 529.31706 231.7
[M+Na-2H]- 551.29901 225.3
[M]+ 530.32379 228.3
[M]- 530.32489 228.3
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.