CID 157009899

24beta-ethyl-25(27)-dehydrolophenol

Structural Information

Molecular Formula
C30H50O
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C(=C)C
InChI
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21+,22+,24-,25+,26?,27?,28+,29-,30+/m1/s1
InChIKey
GHXNTTGYUBGTRM-LHIVQONASA-N
Compound name
(3S,4S,5S,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-4,10,13-trimethyl-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

426.38617 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.393446 215.5
[M+Na]+ 449.375388 216.0
[M-H]- 425.378894 216.5
[M+NH4]+ 444.419993 233.4
[M+K]+ 465.349328 209.0
[M+H-H2O]+ 409.383430 209.2
[M+HCOO]- 471.384371 217.7
[M+CH3COO]- 485.400021 235.5
[M+Na-2H]- 447.360836 206.4
[M]+ 426.38562142 208.3
[M]- 426.38671858 208.3
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.