PubChemLite - (3alpha,5alpha,7alpha)-14-methylergosta-9(11),24(28)-dien-3,7-diol (C29H48O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2C(CC4C3(CCC(C4)O)C)O)C)C

InChI

InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3

InChIKey

XCSSKRDLJIUVCE-UHFFFAOYSA-N

Compound name

10,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-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]+	429.37270	213.0
[M+Na]+	451.35464	214.7
[M-H]-	427.35814	213.1
[M+NH4]+	446.39924	232.1
[M+K]+	467.32858	208.1
[M+H-H2O]+	411.36268	207.7
[M+HCOO]-	473.36362	214.2
[M+CH3COO]-	487.37927	232.1
[M+Na-2H]-	449.34009	205.8
[M]+	428.36487	205.9
[M]-	428.36597	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

213.0

[M+Na]+

451.35464

214.7

[M-H]-

427.35814

213.1

[M+NH4]+

446.39924

232.1

[M+K]+

467.32858

208.1

[M+H-H2O]+

411.36268

207.7

[M+HCOO]-

473.36362

214.2

[M+CH3COO]-

487.37927

232.1

[M+Na-2H]-

449.34009

205.8

[M]+

428.36487

205.9

[M]-

428.36597

205.9

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

(3alpha,5alpha,7alpha)-14-methylergosta-9(11),24(28)-dien-3,7-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe