CID 6441209

44-homooligomycin b

Structural Information

Molecular Formula
C46H74O12
SMILES
CC[C@@H]\1CC[C@H]2C([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)CC)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/C46H74O12/c1-12-33-18-16-14-15-17-26(4)43(53)45(11,55)44(54)32(10)41(52)31(9)40(51)30(8)39(50)25(3)19-22-38(49)56-42-29(7)35(21-20-33)57-46(34(42)13-2)37(48)23-27(5)36(58-46)24-28(6)47/h14-16,18-19,22,25-36,39,41-43,47,50,52-53,55H,12-13,17,20-21,23-24H2,1-11H3/b15-14-,18-16-,22-19+/t25-,26+,27-,28+,29?,30-,31-,32-,33-,34-,35-,36-,39+,41+,42+,43-,45+,46+/m0/s1
InChIKey
VVNFPMGPKYNROA-MZRZIRKFSA-N
Compound name
(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27S,28S)-22,28-diethyl-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]-3,3',9,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

818.518 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.52528 280.6
[M+Na]+ 841.50722 285.7
[M-H]- 817.51072 277.4
[M+NH4]+ 836.55182 280.8
[M+K]+ 857.48116 265.6
[M+H-H2O]+ 801.51526 260.6
[M+HCOO]- 863.51620 281.9
[M+CH3COO]- 877.53185 285.0
[M+Na-2H]- 839.49267 304.8
[M]+ 818.51745 289.1
[M]- 818.51855 289.1
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