PubChemLite - Chembl1801892 (C28H40O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/C(C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C

InChI

InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19?,20-,24-,26+,27+,28-/m1/s1

InChIKey

OIMXTYUHMBQQJM-TWUMTVRRSA-N

Compound name

(9R,10R,13R,17R)-17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[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]+	393.31520	204.1
[M+Na]+	415.29714	207.4
[M-H]-	391.30064	207.7
[M+NH4]+	410.34174	224.0
[M+K]+	431.27108	200.5
[M+H-H2O]+	375.30518	197.0
[M+HCOO]-	437.30612	211.9
[M+CH3COO]-	451.32177	228.6
[M+Na-2H]-	413.28259	198.8
[M]+	392.30737	199.8
[M]-	392.30847	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.31520

204.1

[M+Na]+

415.29714

207.4

[M-H]-

391.30064

207.7

[M+NH4]+

410.34174

224.0

[M+K]+

431.27108

200.5

[M+H-H2O]+

375.30518

197.0

[M+HCOO]-

437.30612

211.9

[M+CH3COO]-

451.32177

228.6

[M+Na-2H]-

413.28259

198.8

[M]+

392.30737

199.8

[M]-

392.30847

199.8

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

Chembl1801892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe