PubChemLite - 982-06-9 (C24H34O3)

Structural Information

Molecular Formula

SMILES

CC1=C([C@]2(CC[C@H]3[C@H]([C@@H]2C1)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(=O)C

InChI

InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3/t18-,19+,20-,21-,23-,24-/m0/s1

InChIKey

NELMHAIFXJZDST-HHNLCZHGSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-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]+	371.25808	192.7
[M+Na]+	393.24002	197.8
[M-H]-	369.24352	197.0
[M+NH4]+	388.28462	213.8
[M+K]+	409.21396	192.9
[M+H-H2O]+	353.24806	186.5
[M+HCOO]-	415.24900	201.8
[M+CH3COO]-	429.26465	222.0
[M+Na-2H]-	391.22547	189.9
[M]+	370.25025	189.9
[M]-	370.25135	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.25808

192.7

[M+Na]+

393.24002

197.8

[M-H]-

369.24352

197.0

[M+NH4]+

388.28462

213.8

[M+K]+

409.21396

192.9

[M+H-H2O]+

353.24806

186.5

[M+HCOO]-

415.24900

201.8

[M+CH3COO]-

429.26465

222.0

[M+Na-2H]-

391.22547

189.9

[M]+

370.25025

189.9

[M]-

370.25135

189.9

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

982-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe