PubChemLite - 7759-35-5 (C23H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)C

InChI

InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1

InChIKey

CKFBRGLGTWAVLG-GOMYTPFNSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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]+	371.22170	189.3
[M+Na]+	393.20364	194.1
[M-H]-	369.20714	193.3
[M+NH4]+	388.24824	209.9
[M+K]+	409.17758	189.1
[M+H-H2O]+	353.21168	183.6
[M+HCOO]-	415.21262	197.7
[M+CH3COO]-	429.22827	220.3
[M+Na-2H]-	391.18909	186.5
[M]+	370.21387	184.8
[M]-	370.21497	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

189.3

[M+Na]+

393.20364

194.1

[M-H]-

369.20714

193.3

[M+NH4]+

388.24824

209.9

[M+K]+

409.17758

189.1

[M+H-H2O]+

353.21168

183.6

[M+HCOO]-

415.21262

197.7

[M+CH3COO]-

429.22827

220.3

[M+Na-2H]-

391.18909

186.5

[M]+

370.21387

184.8

[M]-

370.21497

184.8

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

7759-35-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe