CID 76958643

Oligomycin d

Structural Information

Molecular Formula
C44H72O11
SMILES
CC[C@@H]\1CC[C@H]2[C@H]([C@H](C[C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([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/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m0/s1
InChIKey
LVWVMRBMGDJZLM-BONFEJLISA-N
Compound name
(1S,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethylspiro[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
2
Annotation Hits

47
References

743
Patents

776.50745 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.51473 276.1
[M+Na]+ 799.49667 274.2
[M+NH4]+ 794.54127 274.5
[M+K]+ 815.47061 279.1
[M-H]- 775.50017 268.1
[M+Na-2H]- 797.48212 291.3
[M]+ 776.50690 273.1
[M]- 776.50800 273.1
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