Desacetylscillirosidin (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C=C4[C@@H](C[C@]3([C@]1(CC[C@@H]2C5=COC(=O)C=C5)O)O)O)O)C

InChI

InChI=1S/C24H32O6/c1-21-8-5-15(25)11-17(21)18(26)12-23(28)19(21)7-9-22(2)16(6-10-24(22,23)29)14-3-4-20(27)30-13-14/h3-4,11,13,15-16,18-19,25-26,28-29H,5-10,12H2,1-2H3/t15-,16+,18+,19+,21-,22+,23-,24+/m0/s1

InChIKey

CAOKMXJYIBQRBR-ZOZWTODISA-N

Compound name

5-[(3S,6R,8S,9R,10R,13R,14R,17R)-3,6,8,14-tetrahydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[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]+	417.227156	198.8
[M+Na]+	439.209098	206.1
[M-H]-	415.212604	202.7
[M+NH4]+	434.253703	217.7
[M+K]+	455.183038	201.4
[M+H-H2O]+	399.217140	192.2
[M+HCOO]-	461.218081	203.1
[M+CH3COO]-	475.233731	206.2
[M+Na-2H]-	437.194546	201.3
[M]+	416.21933142	194.7
[M]-	416.22042858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.227156

198.8

[M+Na]+

439.209098

206.1

[M-H]-

415.212604

202.7

[M+NH4]+

434.253703

217.7

[M+K]+

455.183038

201.4

[M+H-H2O]+

399.217140

192.2

[M+HCOO]-

461.218081

203.1

[M+CH3COO]-

475.233731

206.2

[M+Na-2H]-

437.194546

201.3

[M]+

416.21933142

194.7

[M]-

416.22042858

194.7

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

Desacetylscillirosidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe