PubChemLite - 2681-55-2 (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1

InChIKey

XWFWMYFLNHTEBF-YFWFAHHUSA-N

Compound name

methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	331.22676	182.0
[M+Na]+	353.20870	186.9
[M-H]-	329.21220	186.2
[M+NH4]+	348.25330	204.5
[M+K]+	369.18264	182.0
[M+H-H2O]+	313.21674	175.6
[M+HCOO]-	375.21768	191.8
[M+CH3COO]-	389.23333	211.4
[M+Na-2H]-	351.19415	181.3
[M]+	330.21893	177.0
[M]-	330.22003	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

182.0

[M+Na]+

353.20870

186.9

[M-H]-

329.21220

186.2

[M+NH4]+

348.25330

204.5

[M+K]+

369.18264

182.0

[M+H-H2O]+

313.21674

175.6

[M+HCOO]-

375.21768

191.8

[M+CH3COO]-

389.23333

211.4

[M+Na-2H]-

351.19415

181.3

[M]+

330.21893

177.0

[M]-

330.22003

177.0

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

2681-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe