PubChemLite - 17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3

InChIKey

JVGJXXNUVVQEIG-UHFFFAOYSA-N

Compound name

17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[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]+	455.35198	216.1
[M+Na]+	477.33392	220.3
[M-H]-	453.33742	217.0
[M+NH4]+	472.37852	236.3
[M+K]+	493.30786	213.0
[M+H-H2O]+	437.34196	210.6
[M+HCOO]-	499.34290	220.0
[M+CH3COO]-	513.35855	234.1
[M+Na-2H]-	475.31937	212.3
[M]+	454.34415	213.0
[M]-	454.34525	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

216.1

[M+Na]+

477.33392

220.3

[M-H]-

453.33742

217.0

[M+NH4]+

472.37852

236.3

[M+K]+

493.30786

213.0

[M+H-H2O]+

437.34196

210.6

[M+HCOO]-

499.34290

220.0

[M+CH3COO]-

513.35855

234.1

[M+Na-2H]-

475.31937

212.3

[M]+

454.34415

213.0

[M]-

454.34525

213.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe