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

4543
References

35262
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

literature stripe

Patent stripe

patents stripe