PubChemLite - 28-deoxonimbolide (C27H32O6)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C

InChI

InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1

InChIKey

CWGBIWRWBCYASK-LMHNVORZSA-N

Compound name

methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	453.22716	199.3
[M+Na]+	475.20910	207.2
[M+NH4]+	470.25370	210.9
[M+K]+	491.18304	205.0
[M-H]-	451.21260	204.7
[M+Na-2H]-	473.19455	198.8
[M]+	452.21933	202.4
[M]-	452.22043	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22716

199.3

[M+Na]+

475.20910

207.2

[M+NH4]+

470.25370

210.9

[M+K]+

491.18304

205.0

[M-H]-

451.21260

204.7

[M+Na-2H]-

473.19455

198.8

[M]+

452.21933

202.4

[M]-

452.22043

202.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

28-deoxonimbolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe