Algestone (C21H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CXDWHYOBSJTRJU-SRWWVFQWSA-N

Compound name

(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	347.221696	184.2
[M+Na]+	369.203638	190.2
[M-H]-	345.207144	186.2
[M+NH4]+	364.248243	206.8
[M+K]+	385.177578	184.7
[M+H-H2O]+	329.211680	179.4
[M+HCOO]-	391.212621	190.9
[M+CH3COO]-	405.228271	210.8
[M+Na-2H]-	367.189086	184.0
[M]+	346.21387142	178.4
[M]-	346.21496858	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

184.2

[M+Na]+

369.203638

190.2

[M-H]-

345.207144

186.2

[M+NH4]+

364.248243

206.8

[M+K]+

385.177578

184.7

[M+H-H2O]+

329.211680

179.4

[M+HCOO]-

391.212621

190.9

[M+CH3COO]-

405.228271

210.8

[M+Na-2H]-

367.189086

184.0

[M]+

346.21387142

178.4

[M]-

346.21496858

178.4

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

Algestone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe