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	224.1
[M+Na]+	525.35502	227.6
[M-H]-	501.35852	223.3
[M+NH4]+	520.39962	241.9
[M+K]+	541.32896	221.7
[M+H-H2O]+	485.36306	220.2
[M+HCOO]-	547.36400	224.7
[M+CH3COO]-	561.37965	242.3
[M+Na-2H]-	523.34047	219.0
[M]+	502.36525	222.1
[M]-	502.36635	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.37308

224.1

[M+Na]+

525.35502

227.6

[M-H]-

501.35852

223.3

[M+NH4]+

520.39962

241.9

[M+K]+

541.32896

221.7

[M+H-H2O]+

485.36306

220.2

[M+HCOO]-

547.36400

224.7

[M+CH3COO]-

561.37965

242.3

[M+Na-2H]-

523.34047

219.0

[M]+

502.36525

222.1

[M]-

502.36635

222.1

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