PubChemLite - E-volkendousin (C21H30O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C

InChI

InChI=1S/C21H30O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,6,12,14,16-17,19,22,24H,5,7-11H2,1-3H3/b13-4-/t12-,14+,16+,17+,19-,20-,21-/m1/s1

InChIKey

QAKWWXLYSGFAQN-CGQGDFJRSA-N

Compound name

(3S,4R,8R,9S,10R,13S,14S,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-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]+	331.22676	181.6
[M+Na]+	353.20870	187.9
[M-H]-	329.21220	183.7
[M+NH4]+	348.25330	203.4
[M+K]+	369.18264	181.0
[M+H-H2O]+	313.21674	176.5
[M+HCOO]-	375.21768	189.3
[M+CH3COO]-	389.23333	190.1
[M+Na-2H]-	351.19415	180.3
[M]+	330.21893	174.6
[M]-	330.22003	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.6

[M+Na]+

353.20870

187.9

[M-H]-

329.21220

183.7

[M+NH4]+

348.25330

203.4

[M+K]+

369.18264

181.0

[M+H-H2O]+

313.21674

176.5

[M+HCOO]-

375.21768

189.3

[M+CH3COO]-

389.23333

190.1

[M+Na-2H]-

351.19415

180.3

[M]+

330.21893

174.6

[M]-

330.22003

174.6

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

E-volkendousin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe