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]+ 457.36763 215.4
[M+Na]+ 479.34957 219.7
[M-H]- 455.35307 216.4
[M+NH4]+ 474.39417 237.8
[M+K]+ 495.32351 212.8
[M+H-H2O]+ 439.35761 208.5
[M+HCOO]- 501.35855 213.9
[M+CH3COO]- 515.37420 220.2
[M+Na-2H]- 477.33502 211.4
[M]+ 456.35980 208.3
[M]- 456.36090 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.