CID 91828281

(25r)-3beta-hydroxycholest-5-en-7-one-26-al

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C=O
InChI
InChI=1S/C27H42O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15-18,20-23,25,29H,5-14H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey
QIBLFDGXKLKYFD-HNFKANRHSA-N
Compound name
(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 207.5
[M+Na]+ 437.30262 209.7
[M-H]- 413.30612 209.2
[M+NH4]+ 432.34722 225.8
[M+K]+ 453.27656 203.5
[M+H-H2O]+ 397.31066 201.3
[M+HCOO]- 459.31160 212.4
[M+CH3COO]- 473.32725 229.4
[M+Na-2H]- 435.28807 201.8
[M]+ 414.31285 202.5
[M]- 414.31395 202.5
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.