CID 52931390

26,27-dimethyl-26-methylene-5alpha-stigmast-7-en-3beta-ol

Structural Information

Molecular Formula
C32H54O
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(CC)C(=C)C
InChI
InChI=1S/C32H54O/c1-8-23(26(9-2)21(3)4)11-10-22(5)28-14-15-29-27-13-12-24-20-25(33)16-18-31(24,6)30(27)17-19-32(28,29)7/h13,22-26,28-30,33H,3,8-12,14-20H2,1-2,4-7H3/t22-,23-,24+,25+,26?,28-,29+,30+,31+,32-/m1/s1
InChIKey
DKQVQUXYUJYSOV-BBSSGLBRSA-N
Compound name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-diethyl-7-methyloct-7-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.41748 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.42476 224.8
[M+Na]+ 477.40670 223.2
[M-H]- 453.41020 225.0
[M+NH4]+ 472.45130 241.0
[M+K]+ 493.38064 216.3
[M+H-H2O]+ 437.41474 218.2
[M+HCOO]- 499.41568 225.3
[M+CH3COO]- 513.43133 240.8
[M+Na-2H]- 475.39215 214.0
[M]+ 454.41693 217.2
[M]- 454.41803 217.2
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.