PubChemLite - 15a,26,27-trihydroxy-7a-methoxy-8,24-lanostadien-3-one (C31H50O5)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(CO)CO)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C)O

InChI

InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3

InChIKey

SQJBJGSQYVYNPM-UHFFFAOYSA-N

Compound name

15-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-7-methoxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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]+	503.37308	222.4
[M+Na]+	525.35502	226.9
[M+NH4]+	520.39962	232.8
[M+K]+	541.32896	216.2
[M-H]-	501.35852	221.3
[M+Na-2H]-	523.34047	222.2
[M]+	502.36525	222.9
[M]-	502.36635	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.37308

222.4

[M+Na]+

525.35502

226.9

[M+NH4]+

520.39962

232.8

[M+K]+

541.32896

216.2

[M-H]-

501.35852

221.3

[M+Na-2H]-

523.34047

222.2

[M]+

502.36525

222.9

[M]-

502.36635

222.9

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

15a,26,27-trihydroxy-7a-methoxy-8,24-lanostadien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe