PubChemLite - 23460-76-6 (C23H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C

InChI

InChI=1S/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1

InChIKey

ZBULDJKFUGQBQC-PTRHGPIFSA-N

Compound name

[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	369.20604	189.8
[M+Na]+	391.18798	195.5
[M-H]-	367.19148	194.4
[M+NH4]+	386.23258	210.5
[M+K]+	407.16192	190.7
[M+H-H2O]+	351.19602	183.3
[M+HCOO]-	413.19696	201.1
[M+CH3COO]-	427.21261	218.8
[M+Na-2H]-	389.17343	189.3
[M]+	368.19821	188.5
[M]-	368.19931	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20604

189.8

[M+Na]+

391.18798

195.5

[M-H]-

367.19148

194.4

[M+NH4]+

386.23258

210.5

[M+K]+

407.16192

190.7

[M+H-H2O]+

351.19602

183.3

[M+HCOO]-

413.19696

201.1

[M+CH3COO]-

427.21261

218.8

[M+Na-2H]-

389.17343

189.3

[M]+

368.19821

188.5

[M]-

368.19931

188.5

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

23460-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe