Bacosine (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C(=O)O)C)(C)C)O)C)C

InChI

InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1

InChIKey

CLOUCVRNYSHRCF-CHVGUTEKSA-N

Compound name

(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid

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]+	457.367626	215.2
[M+Na]+	479.349568	218.9
[M-H]-	455.353074	215.8
[M+NH4]+	474.394173	237.5
[M+K]+	495.323508	211.5
[M+H-H2O]+	439.357610	208.6
[M+HCOO]-	501.358551	212.5
[M+CH3COO]-	515.374201	219.6
[M+Na-2H]-	477.335016	210.4
[M]+	456.35980142	206.1
[M]-	456.36089858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

215.2

[M+Na]+

479.349568

218.9

[M-H]-

455.353074

215.8

[M+NH4]+

474.394173

237.5

[M+K]+

495.323508

211.5

[M+H-H2O]+

439.357610

208.6

[M+HCOO]-

501.358551

212.5

[M+CH3COO]-

515.374201

219.6

[M+Na-2H]-

477.335016

210.4

[M]+

456.35980142

206.1

[M]-

456.36089858

206.1

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

Bacosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe