Yt76gy6afd (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=C(C=C34)OC)OC)OC

InChI

InChI=1S/C21H30O4/c1-21-10-9-12-13(16(21)7-8-18(21)22)5-6-14-15(12)11-17(23-2)20(25-4)19(14)24-3/h11-13,16,18,22H,5-10H2,1-4H3/t12-,13+,16-,18-,21-/m0/s1

InChIKey

HRVXCJHYWIFSOQ-LEZVPBBQSA-N

Compound name

(8R,9S,13S,14S,17S)-2,3,4-trimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

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	183.9
[M+Na]+	369.203638	190.4
[M-H]-	345.207144	187.9
[M+NH4]+	364.248243	203.9
[M+K]+	385.177578	186.1
[M+H-H2O]+	329.211680	177.7
[M+HCOO]-	391.212621	195.9
[M+CH3COO]-	405.228271	214.5
[M+Na-2H]-	367.189086	184.0
[M]+	346.21387142	184.1
[M]-	346.21496858	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

183.9

[M+Na]+

369.203638

190.4

[M-H]-

345.207144

187.9

[M+NH4]+

364.248243

203.9

[M+K]+

385.177578

186.1

[M+H-H2O]+

329.211680

177.7

[M+HCOO]-

391.212621

195.9

[M+CH3COO]-

405.228271

214.5

[M+Na-2H]-

367.189086

184.0

[M]+

346.21387142

184.1

[M]-

346.21496858

184.1

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

Yt76gy6afd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe