PubChemLite - Stenocereol (C28H46O2)

Structural Information

Molecular Formula

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

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]+	415.35708	209.5
[M+Na]+	437.33902	212.2
[M-H]-	413.34252	210.0
[M+NH4]+	432.38362	229.4
[M+K]+	453.31296	205.0
[M+H-H2O]+	397.34706	203.9
[M+HCOO]-	459.34800	212.2
[M+CH3COO]-	473.36365	227.7
[M+Na-2H]-	435.32447	203.9
[M]+	414.34925	202.7
[M]-	414.35035	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.35708

209.5

[M+Na]+

437.33902

212.2

[M-H]-

413.34252

210.0

[M+NH4]+

432.38362

229.4

[M+K]+

453.31296

205.0

[M+H-H2O]+

397.34706

203.9

[M+HCOO]-

459.34800

212.2

[M+CH3COO]-

473.36365

227.7

[M+Na-2H]-

435.32447

203.9

[M]+

414.34925

202.7

[M]-

414.35035

202.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Stenocereol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe