PubChemLite - Manglupenone (C30H44O2)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(C=CC1=O)C)CC=C4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C

InChI

InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3

InChIKey

ZQIULKXWJGSFAC-UHFFFAOYSA-N

Compound name

1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13b-decahydro-1H-cyclopenta[a]chrysen-9-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]+	437.34142	209.2
[M+Na]+	459.32336	215.6
[M-H]-	435.32686	212.3
[M+NH4]+	454.36796	233.3
[M+K]+	475.29730	207.3
[M+H-H2O]+	419.33140	200.8
[M+HCOO]-	481.33234	211.9
[M+CH3COO]-	495.34799	215.6
[M+Na-2H]-	457.30881	207.0
[M]+	436.33359	203.5
[M]-	436.33469	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.34142

209.2

[M+Na]+

459.32336

215.6

[M-H]-

435.32686

212.3

[M+NH4]+

454.36796

233.3

[M+K]+

475.29730

207.3

[M+H-H2O]+

419.33140

200.8

[M+HCOO]-

481.33234

211.9

[M+CH3COO]-

495.34799

215.6

[M+Na-2H]-

457.30881

207.0

[M]+

436.33359

203.5

[M]-

436.33469

203.5

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

Manglupenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe