CID 170990723

4beta-carboxyl motiol

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)O)O)C)C)C)C
InChI
InChI=1S/C30H48O3/c1-18(2)19-8-10-22-27(19,4)16-17-28(5)21-9-11-23-26(3,20(21)12-15-29(22,28)6)14-13-24(31)30(23,7)25(32)33/h9,18-20,22-24,31H,8,10-17H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,24+,26-,27-,28-,29+,30+/m1/s1
InChIKey
SAOKDHMYZROAHR-WNXARQBZSA-N
Compound name
(3R,3aR,5aS,7aR,8S,9S,11aR,11bR,13aS,13bR)-9-hydroxy-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 215.4
[M+Na]+ 479.349568 219.7
[M-H]- 455.353074 216.4
[M+NH4]+ 474.394173 237.8
[M+K]+ 495.323508 212.8
[M+H-H2O]+ 439.357610 208.5
[M+HCOO]- 501.358551 213.9
[M+CH3COO]- 515.374201 220.2
[M+Na-2H]- 477.335016 211.4
[M]+ 456.35980142 208.3
[M]- 456.36089858 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.