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]+ 457.36763 219.8
[M+Na]+ 479.34957 219.7
[M-H]- 455.35307 219.4
[M+NH4]+ 474.39417 235.5
[M+K]+ 495.32351 213.6
[M+H-H2O]+ 439.35761 214.6
[M+HCOO]- 501.35855 220.0
[M+CH3COO]- 515.37420 237.2
[M+Na-2H]- 477.33502 210.2
[M]+ 456.35980 212.8
[M]- 456.36090 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.