CID 13783149

Stigmasta-3,5-diene

Structural Information

Molecular Formula
C29H48
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C)C(C)C
InChI
InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3/t21-,22-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
ICCTZARHLGPHMT-BPIBQTEVSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

396.3756 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.38288 208.9
[M+Na]+ 419.36482 217.1
[M+NH4]+ 414.40942 221.5
[M+K]+ 435.33876 206.0
[M-H]- 395.36832 212.4
[M+Na-2H]- 417.35027 210.4
[M]+ 396.37505 211.4
[M]- 396.37615 211.4
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