PubChemLite - 379-68-0 (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO

InChI

InChI=1S/C21H30O4/c1-20-8-6-14(24)10-13(20)2-3-15-16(20)7-9-21(12-23)17(15)4-5-18(21)19(25)11-22/h10,15-18,22-23H,2-9,11-12H2,1H3/t15-,16+,17+,18-,20+,21-/m1/s1

InChIKey

VPJHREHKRNIYDB-TZGXILGRSA-N

Compound name

(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	347.22170	185.4
[M+Na]+	369.20364	189.3
[M-H]-	345.20714	186.7
[M+NH4]+	364.24824	205.6
[M+K]+	385.17758	183.6
[M+H-H2O]+	329.21168	179.8
[M+HCOO]-	391.21262	192.2
[M+CH3COO]-	405.22827	209.7
[M+Na-2H]-	367.18909	184.4
[M]+	346.21387	178.6
[M]-	346.21497	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.22170

185.4

[M+Na]+

369.20364

189.3

[M-H]-

345.20714

186.7

[M+NH4]+

364.24824

205.6

[M+K]+

385.17758

183.6

[M+H-H2O]+

329.21168

179.8

[M+HCOO]-

391.21262

192.2

[M+CH3COO]-

405.22827

209.7

[M+Na-2H]-

367.18909

184.4

[M]+

346.21387

178.6

[M]-

346.21497

178.6

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

379-68-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe