CID 50986236

4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol

Structural Information

Molecular Formula
C30H48O3
SMILES
C/C=C(/CC[C@@H](C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C)\C(C)C
InChI
InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/b20-7-/t19-,22?,23?,24?,25?,26+,27+,29-,30-/m1/s1
InChIKey
PLFNGFVQAIAQFS-GORJCXOYSA-N
Compound name
(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
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 219.8
[M+Na]+ 479.349568 219.7
[M-H]- 455.353074 219.4
[M+NH4]+ 474.394173 235.5
[M+K]+ 495.323508 213.6
[M+H-H2O]+ 439.357610 214.6
[M+HCOO]- 501.358551 220.0
[M+CH3COO]- 515.374201 237.2
[M+Na-2H]- 477.335016 210.2
[M]+ 456.35980142 212.8
[M]- 456.36089858 212.8
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.