PubChemLite - Chembl3707311 (C23H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O3/c1-5-20(25)23(26)14(2)12-19-17-7-6-15-13-16(24)8-10-21(15,3)18(17)9-11-22(19,23)4/h8-10,13-14,17,19,26H,5-7,11-12H2,1-4H3/t14-,17-,19+,21+,22+,23+/m1/s1

InChIKey

AJAMXPWEAPICIM-XCAPYKEYSA-N

Compound name

(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-propanoyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

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]+	355.22676	186.6
[M+Na]+	377.20870	194.3
[M-H]-	353.21220	190.6
[M+NH4]+	372.25330	209.8
[M+K]+	393.18264	188.2
[M+H-H2O]+	337.21674	180.8
[M+HCOO]-	399.21768	197.1
[M+CH3COO]-	413.23333	215.8
[M+Na-2H]-	375.19415	187.3
[M]+	354.21893	184.5
[M]-	354.22003	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.22676

186.6

[M+Na]+

377.20870

194.3

[M-H]-

353.21220

190.6

[M+NH4]+

372.25330

209.8

[M+K]+

393.18264

188.2

[M+H-H2O]+

337.21674

180.8

[M+HCOO]-

399.21768

197.1

[M+CH3COO]-

413.23333

215.8

[M+Na-2H]-

375.19415

187.3

[M]+

354.21893

184.5

[M]-

354.22003

184.5

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

Chembl3707311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe