19041-66-8 (C26H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)C=C[C@]35C

InChI

InChI=1S/C26H30O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1

InChIKey

QYOIZDDZJSQWGQ-IXKNJLPQSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	391.226756	198.3
[M+Na]+	413.208698	203.2
[M-H]-	389.212204	205.6
[M+NH4]+	408.253303	217.5
[M+K]+	429.182638	196.8
[M+H-H2O]+	373.216740	188.9
[M+HCOO]-	435.217681	209.1
[M+CH3COO]-	449.233331	206.4
[M+Na-2H]-	411.194146	197.4
[M]+	390.21893142	193.6
[M]-	390.22002858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.226756

198.3

[M+Na]+

413.208698

203.2

[M-H]-

389.212204

205.6

[M+NH4]+

408.253303

217.5

[M+K]+

429.182638

196.8

[M+H-H2O]+

373.216740

188.9

[M+HCOO]-

435.217681

209.1

[M+CH3COO]-

449.233331

206.4

[M+Na-2H]-

411.194146

197.4

[M]+

390.21893142

193.6

[M]-

390.22002858

193.6

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

19041-66-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe