PubChemLite - Combretanone f (C31H50O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(C(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/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,28-,29+,30-,31+/m1/s1

InChIKey

QUPJGITVAPYCDP-XFMQLQBYSA-N

Compound name

(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-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]+	471.38328	211.7
[M+Na]+	493.36522	215.1
[M-H]-	469.36872	214.0
[M+NH4]+	488.40982	227.7
[M+K]+	509.33916	211.8
[M+H-H2O]+	453.37326	209.5
[M+HCOO]-	515.37420	208.9
[M+CH3COO]-	529.38985	240.5
[M+Na-2H]-	491.35067	206.2
[M]+	470.37545	210.2
[M]-	470.37655	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.38328

211.7

[M+Na]+

493.36522

215.1

[M-H]-

469.36872

214.0

[M+NH4]+

488.40982

227.7

[M+K]+

509.33916

211.8

[M+H-H2O]+

453.37326

209.5

[M+HCOO]-

515.37420

208.9

[M+CH3COO]-

529.38985

240.5

[M+Na-2H]-

491.35067

206.2

[M]+

470.37545

210.2

[M]-

470.37655

210.2

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

Combretanone f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe