PubChemLite - Dsstox_gsid_45474 (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@@]1(C)C(=O)OC)C)O)C

InChI

InChI=1S/C23H32O4/c1-13-10-17-16-7-6-14-11-15(24)8-9-21(14,2)19(16)18(25)12-22(17,3)23(13,4)20(26)27-5/h8-9,11,13,16-19,25H,6-7,10,12H2,1-5H3/t13-,16+,17+,18+,19-,21+,22+,23-/m1/s1

InChIKey

HJPMTDNGLRNDJA-ZVXCBTRXSA-N

Compound name

methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

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	189.4
[M+Na]+	395.21929	196.9
[M-H]-	371.22279	193.3
[M+NH4]+	390.26389	212.1
[M+K]+	411.19323	191.7
[M+H-H2O]+	355.22733	184.2
[M+HCOO]-	417.22827	198.5
[M+CH3COO]-	431.24392	219.1
[M+Na-2H]-	393.20474	189.2
[M]+	372.22952	187.8
[M]-	372.23062	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

189.4

[M+Na]+

395.21929

196.9

[M-H]-

371.22279

193.3

[M+NH4]+

390.26389

212.1

[M+K]+

411.19323

191.7

[M+H-H2O]+

355.22733

184.2

[M+HCOO]-

417.22827

198.5

[M+CH3COO]-

431.24392

219.1

[M+Na-2H]-

393.20474

189.2

[M]+

372.22952

187.8

[M]-

372.23062

187.8

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

Dsstox_gsid_45474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe