PubChemLite - Mfa-3 (C28H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2C(=O)C4=CC=CC=C4)CC=C5[C@@]3(CCC(=C5)C(=O)OC)C

InChI

InChI=1S/C28H34O3/c1-27-15-13-19(26(30)31-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)25(29)18-7-5-4-6-8-18/h4-9,17,21-24H,10-16H2,1-3H3/t21?,22?,23?,24-,27+,28+/m1/s1

InChIKey

AGWLVIYLIXLESA-GCUODRBBSA-N

Compound name

methyl (10R,13S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

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]+	419.25808	206.8
[M+Na]+	441.24002	210.3
[M-H]-	417.24352	213.6
[M+NH4]+	436.28462	224.7
[M+K]+	457.21396	204.2
[M+H-H2O]+	401.24806	197.5
[M+HCOO]-	463.24900	215.8
[M+CH3COO]-	477.26465	213.8
[M+Na-2H]-	439.22547	203.8
[M]+	418.25025	202.0
[M]-	418.25135	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.25808

206.8

[M+Na]+

441.24002

210.3

[M-H]-

417.24352

213.6

[M+NH4]+

436.28462

224.7

[M+K]+

457.21396

204.2

[M+H-H2O]+

401.24806

197.5

[M+HCOO]-

463.24900

215.8

[M+CH3COO]-

477.26465

213.8

[M+Na-2H]-

439.22547

203.8

[M]+

418.25025

202.0

[M]-

418.25135

202.0

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

Mfa-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe