CID 5283644

Stigmasta-5,22e,25-trien-3beta-ol

Structural Information

Molecular Formula
C29H46O
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
InChI
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
ZTJFINKUHDHOSM-PHZDYDNGSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

30
Patents

410.35486 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 211.1
[M+Na]+ 433.34408 211.6
[M-H]- 409.34758 212.1
[M+NH4]+ 428.38868 229.4
[M+K]+ 449.31802 204.1
[M+H-H2O]+ 393.35212 204.6
[M+HCOO]- 455.35306 214.0
[M+CH3COO]- 469.36871 230.0
[M+Na-2H]- 431.32953 203.0
[M]+ 410.35431 202.5
[M]- 410.35541 202.5
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