CID 102515461

4alpha-carboxy-ergosta-7,24(24(1))-dien-3beta-ol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C
InChI
InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1
InChIKey
URESBFJPXATWDO-QFCGGAEGSA-N
Compound name
(3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-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

0
References

0
Patents

442.3447 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.351976 215.3
[M+Na]+ 465.333918 215.5
[M-H]- 441.337424 215.1
[M+NH4]+ 460.378523 231.5
[M+K]+ 481.307858 209.6
[M+H-H2O]+ 425.341960 210.2
[M+HCOO]- 487.342901 215.8
[M+CH3COO]- 501.358551 234.9
[M+Na-2H]- 463.319366 206.2
[M]+ 442.34415142 208.0
[M]- 442.34524858 208.0
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.