CID 78358496

Oligomycins

Structural Information

Molecular Formula
C45H74O11
SMILES
CC[C@@H]/1CC[C@H]2C(C([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)CC(C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@H](C(=O)C([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI
InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15-,21-18+/t25-,26+,27+,28?,29?,30-,31?,32-,33-,34+,35+,36-,38-,40+,41?,42-,44+,45-/m1/s1
InChIKey
MNULEGDCPYONBU-DJRUDOHVSA-N
Compound name
(4E,5'R,6S,6'R,7R,8R,11S,12R,14S,15R,16S,18E,20Z,22R,25S,27S,28R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3082
References

10739
Patents

790.52313 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.53041 278.3
[M+Na]+ 813.51235 276.4
[M+NH4]+ 808.55695 276.8
[M+K]+ 829.48629 281.4
[M-H]- 789.51585 270.4
[M+Na-2H]- 811.49780 293.8
[M]+ 790.52258 275.3
[M]- 790.52368 275.3
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