CID 386853

Secogorgosterol

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@@H]([C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O)[C@H]4C[C@]4(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H50O3/c1-18(2)20(4)30(7)17-26(30)19(3)24-10-11-25(29(24,6)14-15-31)23-9-8-21-16-22(32)12-13-28(21,5)27(23)33/h8,18-20,22-26,31-32H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26+,28-,29+,30+/m0/s1
InChIKey
HEVOJXUNAUSRIF-BMYIKSCUSA-N
Compound name
(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

458.376 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 206.1
[M+Na]+ 481.36522 209.3
[M-H]- 457.36872 212.2
[M+NH4]+ 476.40982 217.6
[M+K]+ 497.33916 205.7
[M+H-H2O]+ 441.37326 203.3
[M+HCOO]- 503.37420 210.8
[M+CH3COO]- 517.38985 237.7
[M+Na-2H]- 479.35067 198.2
[M]+ 458.37545 205.4
[M]- 458.37655 205.4
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

patents stripe