PubChemLite - 5327-59-3 (C23H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC=C1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C23H32O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h9,12,18-21,26H,4-8,10-11,13H2,1-3H3/t18-,19-,20-,21+,22-,23+/m0/s1

InChIKey

SUFJHQFIKDZJAJ-PPMYUTJDSA-N

Compound name

2-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl 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]+	373.23735	192.0
[M+Na]+	395.21929	196.7
[M-H]-	371.22279	194.7
[M+NH4]+	390.26389	212.2
[M+K]+	411.19323	190.8
[M+H-H2O]+	355.22733	186.2
[M+HCOO]-	417.22827	199.8
[M+CH3COO]-	431.24392	217.1
[M+Na-2H]-	393.20474	189.9
[M]+	372.22952	187.1
[M]-	372.23062	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

192.0

[M+Na]+

395.21929

196.7

[M-H]-

371.22279

194.7

[M+NH4]+

390.26389

212.2

[M+K]+

411.19323

190.8

[M+H-H2O]+

355.22733

186.2

[M+HCOO]-

417.22827

199.8

[M+CH3COO]-

431.24392

217.1

[M+Na-2H]-

393.20474

189.9

[M]+

372.22952

187.1

[M]-

372.23062

187.1

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

5327-59-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe