PubChemLite - Scillaridin a (C24H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC=C5[C@@]3(CCC=C5)C

InChI

InChI=1S/C24H30O3/c1-22-12-4-3-5-17(22)7-8-20-19(22)10-13-23(2)18(11-14-24(20,23)26)16-6-9-21(25)27-15-16/h3,5-7,9,15,18-20,26H,4,8,10-14H2,1-2H3/t18-,19?,20?,22+,23-,24+/m1/s1

InChIKey

KBOQXVVZFSWICE-BSKUUKNUSA-N

Compound name

5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[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]+	367.22676	189.4
[M+Na]+	389.20870	196.5
[M-H]-	365.21220	197.0
[M+NH4]+	384.25330	210.1
[M+K]+	405.18264	191.0
[M+H-H2O]+	349.21674	180.5
[M+HCOO]-	411.21768	199.6
[M+CH3COO]-	425.23333	198.6
[M+Na-2H]-	387.19415	192.1
[M]+	366.21893	185.2
[M]-	366.22003	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.22676

189.4

[M+Na]+

389.20870

196.5

[M-H]-

365.21220

197.0

[M+NH4]+

384.25330

210.1

[M+K]+

405.18264

191.0

[M+H-H2O]+

349.21674

180.5

[M+HCOO]-

411.21768

199.6

[M+CH3COO]-

425.23333

198.6

[M+Na-2H]-

387.19415

192.1

[M]+

366.21893

185.2

[M]-

366.22003

185.2

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

Scillaridin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe