42982-45-6 (C24H34O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3CCC5(C4)OCCO5)C)C

InChI

InChI=1S/C24H34O3/c1-4-21(25)23(3)11-9-20-19-6-5-16-15-24(26-13-14-27-24)12-8-17(16)18(19)7-10-22(20,23)2/h7,19-20H,4-6,8-15H2,1-3H3/t19-,20+,22+,23-/m1/s1

InChIKey

MQWUHBAAUYHZTQ-DWQJTFDBSA-N

Compound name

1-[(8S,13S,14S,17S)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-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]+	371.258076	192.7
[M+Na]+	393.240018	197.6
[M-H]-	369.243524	200.0
[M+NH4]+	388.284623	214.4
[M+K]+	409.213958	193.8
[M+H-H2O]+	353.248060	186.2
[M+HCOO]-	415.249001	200.1
[M+CH3COO]-	429.264651	201.2
[M+Na-2H]-	391.225466	191.5
[M]+	370.25025142	188.2
[M]-	370.25134858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.258076

192.7

[M+Na]+

393.240018

197.6

[M-H]-

369.243524

200.0

[M+NH4]+

388.284623

214.4

[M+K]+

409.213958

193.8

[M+H-H2O]+

353.248060

186.2

[M+HCOO]-

415.249001

200.1

[M+CH3COO]-

429.264651

201.2

[M+Na-2H]-

391.225466

191.5

[M]+

370.25025142

188.2

[M]-

370.25134858

188.2

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

42982-45-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe