Combretanone e (C31H50O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C)(C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C

InChI

InChI=1S/C31H50O3/c1-19(2)29(8,34)13-9-20(3)21-10-12-28(7)25-22(32)17-23-26(4,5)24(33)11-14-30(23)18-31(25,30)16-15-27(21,28)6/h20-23,25,32,34H,1,9-18H2,2-8H3/t20-,21-,22+,23+,25+,27-,28+,29?,30-,31+/m1/s1

InChIKey

DYFQGNVJYMAFHT-XPZPHRGNSA-N

Compound name

(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

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]+	471.383276	213.3
[M+Na]+	493.365218	217.6
[M-H]-	469.368724	215.9
[M+NH4]+	488.409823	229.6
[M+K]+	509.339158	214.0
[M+H-H2O]+	453.373260	211.1
[M+HCOO]-	515.374201	210.9
[M+CH3COO]-	529.389851	239.2
[M+Na-2H]-	491.350666	211.3
[M]+	470.37545142	212.7
[M]-	470.37654858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.383276

213.3

[M+Na]+

493.365218

217.6

[M-H]-

469.368724

215.9

[M+NH4]+

488.409823

229.6

[M+K]+

509.339158

214.0

[M+H-H2O]+

453.373260

211.1

[M+HCOO]-

515.374201

210.9

[M+CH3COO]-

529.389851

239.2

[M+Na-2H]-

491.350666

211.3

[M]+

470.37545142

212.7

[M]-

470.37654858

212.7

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

Combretanone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe