Einecs 243-549-3 (C26H32O4)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CCC35CO

InChI

InChI=1S/C26H32O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3

InChIKey

OSPYUOYEOOYDPK-UHFFFAOYSA-N

Compound name

[10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate

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]+	409.237346	202.0
[M+Na]+	431.219288	205.2
[M-H]-	407.222794	207.4
[M+NH4]+	426.263893	219.6
[M+K]+	447.193228	199.0
[M+H-H2O]+	391.227330	193.1
[M+HCOO]-	453.228271	209.9
[M+CH3COO]-	467.243921	208.7
[M+Na-2H]-	429.204736	200.2
[M]+	408.22952142	195.6
[M]-	408.23061858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.237346

202.0

[M+Na]+

431.219288

205.2

[M-H]-

407.222794

207.4

[M+NH4]+

426.263893

219.6

[M+K]+

447.193228

199.0

[M+H-H2O]+

391.227330

193.1

[M+HCOO]-

453.228271

209.9

[M+CH3COO]-

467.243921

208.7

[M+Na-2H]-

429.204736

200.2

[M]+

408.22952142

195.6

[M]-

408.23061858

195.6

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

Einecs 243-549-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe