CID 46186625

Cyanolide a

Structural Information

Molecular Formula
C42H72O16
SMILES
CC[C@@H]1C[C@@H]2C[C@@H](C([C@@H](O2)CC(=O)O[C@@H](C[C@@H]3C[C@@H](C([C@@H](O3)CC(=O)O1)(C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)OC)OC)OC)CC)(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)OC)OC)OC
InChI
InChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1
InChIKey
DLSUXMZHOIJLGM-MNCMQQDLSA-N
Compound name
(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

832.48206 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.48934 289.0
[M+Na]+ 855.47128 287.7
[M-H]- 831.47478 281.7
[M+NH4]+ 850.51588 286.9
[M+K]+ 871.44522 275.7
[M+H-H2O]+ 815.47932 280.8
[M+HCOO]- 877.48026 288.0
[M+CH3COO]- 891.49591 290.9
[M+Na-2H]- 853.45673 311.5
[M]+ 832.48151 288.6
[M]- 832.48261 288.6
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