CID 71312547

Bacosine

Structural Information

Molecular Formula
C30H48O3
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

compound 2d structure
1
Annotation Hits

4
References

34
Patents

456.36035 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.