CID 86035860

Stenocereol

Structural Information

Molecular Formula

C₂₈H₄₆O₂

SMILES

CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C)C

InChI

InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3

InChIKey

BHMYRYNHHQYGTN-UHFFFAOYSA-N

Compound name

10,13,14-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 414.3498 Da
Monoisotopic Mass: 6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.357076	209.5
[M+Na]+	437.339018	212.2
[M-H]-	413.342524	210.0
[M+NH4]+	432.383623	229.4
[M+K]+	453.312958	205.0
[M+H-H2O]+	397.347060	203.9
[M+HCOO]-	459.348001	212.2
[M+CH3COO]-	473.363651	227.7
[M+Na-2H]-	435.324466	203.9
[M]+	414.34925142	202.7
[M]-	414.35034858	202.7

Literature stripe

literature stripe

Patent stripe

patents stripe