CID 128131

Ergosta-5,24(28),25-trien-3-ol

Structural Information

Molecular Formula
C28H44O
SMILES
C[C@H](CCC(=C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,1,3,7-8,10-17H2,2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
ALRMOHDSPKRMGT-PXBBAZSNSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidenehept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

396.3392 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 206.6
[M+Na]+ 419.32842 207.4
[M-H]- 395.33192 207.7
[M+NH4]+ 414.37302 225.3
[M+K]+ 435.30236 200.0
[M+H-H2O]+ 379.33646 200.2
[M+HCOO]- 441.33740 209.8
[M+CH3COO]- 455.35305 227.8
[M+Na-2H]- 417.31387 199.0
[M]+ 396.33865 197.7
[M]- 396.33975 197.7
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.