CID 6912226

Ionomycin

Structural Information

Molecular Formula
C41H72O9
SMILES
C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)\O
InChI
InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
InChIKey
PGHMRUGBZOYCAA-ADZNBVRBSA-N
Compound name
(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4544
References

29184
Patents

708.51764 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.52492 251.7
[M+Na]+ 731.50686 264.4
[M-H]- 707.51036 258.7
[M+NH4]+ 726.55146 267.5
[M+K]+ 747.48080 267.2
[M+H-H2O]+ 691.51490 259.9
[M+HCOO]- 753.51584 239.0
[M+CH3COO]- 767.53149 277.1
[M+Na-2H]- 729.49231 240.7
[M]+ 708.51709 252.5
[M]- 708.51819 252.5
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.