CID 102515461

4alpha-carboxy-ergosta-7,24(241)-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]+ 443.35198 215.3
[M+Na]+ 465.33392 215.5
[M-H]- 441.33742 215.1
[M+NH4]+ 460.37852 231.5
[M+K]+ 481.30786 209.6
[M+H-H2O]+ 425.34196 210.2
[M+HCOO]- 487.34290 215.8
[M+CH3COO]- 501.35855 234.9
[M+Na-2H]- 463.31937 206.2
[M]+ 442.34415 208.0
[M]- 442.34525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.