Ns00046115 (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC(=O)C)C)C

InChI

InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10-11,19-21,24,26-28H,8-9,12-18H2,1-7H3

InChIKey

OEQXNFVIQLJFHG-UHFFFAOYSA-N

Compound name

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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]+	441.372696	218.1
[M+Na]+	463.354638	218.7
[M-H]-	439.358144	220.6
[M+NH4]+	458.399243	235.8
[M+K]+	479.328578	213.6
[M+H-H2O]+	423.362680	211.3
[M+HCOO]-	485.363621	222.5
[M+CH3COO]-	499.379271	238.4
[M+Na-2H]-	461.340086	210.0
[M]+	440.36487142	214.6
[M]-	440.36596858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.372696

218.1

[M+Na]+

463.354638

218.7

[M-H]-

439.358144

220.6

[M+NH4]+

458.399243

235.8

[M+K]+

479.328578

213.6

[M+H-H2O]+

423.362680

211.3

[M+HCOO]-

485.363621

222.5

[M+CH3COO]-

499.379271

238.4

[M+Na-2H]-

461.340086

210.0

[M]+

440.36487142

214.6

[M]-

440.36596858

214.6

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

Ns00046115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe