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]+ 427.39345 215.5
[M+Na]+ 449.37539 216.0
[M-H]- 425.37889 216.5
[M+NH4]+ 444.41999 233.4
[M+K]+ 465.34933 209.0
[M+H-H2O]+ 409.38343 209.2
[M+HCOO]- 471.38437 217.7
[M+CH3COO]- 485.40002 235.5
[M+Na-2H]- 447.36084 206.4
[M]+ 426.38562 208.3
[M]- 426.38672 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.