54201-84-2 (C24H34O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC=C3C(C1CC[C@@]2(C4(OCCO4)C)O)CCC5=C3CCC6(C5)OCCO6

InChI

InChI=1S/C24H34O5/c1-21-8-5-18-17-6-9-23(28-13-14-29-23)15-16(17)3-4-19(18)20(21)7-10-24(21,25)22(2)26-11-12-27-22/h5,19-20,25H,3-4,6-15H2,1-2H3/t19?,20?,21-,24+/m0/s1

InChIKey

VTRLTZGPHRKHDY-AUDFTCOISA-N

Compound name

(13S,17R)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

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]+	403.247906	191.8
[M+Na]+	425.229848	197.2
[M-H]-	401.233354	202.3
[M+NH4]+	420.274453	212.0
[M+K]+	441.203788	195.9
[M+H-H2O]+	385.237890	187.5
[M+HCOO]-	447.238831	196.6
[M+CH3COO]-	461.254481	200.5
[M+Na-2H]-	423.215296	191.1
[M]+	402.24008142	187.9
[M]-	402.24117858	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.247906

191.8

[M+Na]+

425.229848

197.2

[M-H]-

401.233354

202.3

[M+NH4]+

420.274453

212.0

[M+K]+

441.203788

195.9

[M+H-H2O]+

385.237890

187.5

[M+HCOO]-

447.238831

196.6

[M+CH3COO]-

461.254481

200.5

[M+Na-2H]-

423.215296

191.1

[M]+

402.24008142

187.9

[M]-

402.24117858

187.9

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

54201-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe