PubChemLite - Scillarenin (C24H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O

InChI

InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1

InChIKey

OVUOVMIMOCJILI-KFZANIOBSA-N

Compound name

5-[(3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-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]+	385.23735	193.3
[M+Na]+	407.21929	199.6
[M-H]-	383.22279	199.3
[M+NH4]+	402.26389	212.7
[M+K]+	423.19323	194.3
[M+H-H2O]+	367.22733	185.3
[M+HCOO]-	429.22827	200.5
[M+CH3COO]-	443.24392	201.4
[M+Na-2H]-	405.20474	194.6
[M]+	384.22952	187.9
[M]-	384.23062	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

193.3

[M+Na]+

407.21929

199.6

[M-H]-

383.22279

199.3

[M+NH4]+

402.26389

212.7

[M+K]+

423.19323

194.3

[M+H-H2O]+

367.22733

185.3

[M+HCOO]-

429.22827

200.5

[M+CH3COO]-

443.24392

201.4

[M+Na-2H]-

405.20474

194.6

[M]+

384.22952

187.9

[M]-

384.23062

187.9

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

Scillarenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe