Isopropyliden-proscillaridin [german] (C33H46O8)

Structural Information

Molecular Formula

SMILES

CC1[C@H](C2C([C@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)C)OC(O2)(C)C)O

InChI

InChI=1S/C33H46O8/c1-18-26(35)27-28(41-30(2,3)40-27)29(38-18)39-21-10-13-31(4)20(16-21)7-8-24-23(31)11-14-32(5)22(12-15-33(24,32)36)19-6-9-25(34)37-17-19/h6,9,16-18,21-24,26-29,35-36H,7-8,10-15H2,1-5H3/t18?,21-,22+,23?,24?,26+,27?,28?,29+,31-,32+,33-/m0/s1

InChIKey

DHXYKQBZTQTODL-LJSSCIMDSA-N

Compound name

5-[(3S,10R,13R,14S,17R)-14-hydroxy-3-[[(4S,7R)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-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]+	571.326576	230.1
[M+Na]+	593.308518	235.3
[M-H]-	569.312024	240.5
[M+NH4]+	588.353123	242.0
[M+K]+	609.282458	235.0
[M+H-H2O]+	553.316560	222.8
[M+HCOO]-	615.317501	227.4
[M+CH3COO]-	629.333151	235.3
[M+Na-2H]-	591.293966	226.5
[M]+	570.31875142	229.3
[M]-	570.31984858	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.326576

230.1

[M+Na]+

593.308518

235.3

[M-H]-

569.312024

240.5

[M+NH4]+

588.353123

242.0

[M+K]+

609.282458

235.0

[M+H-H2O]+

553.316560

222.8

[M+HCOO]-

615.317501

227.4

[M+CH3COO]-

629.333151

235.3

[M+Na-2H]-

591.293966

226.5

[M]+

570.31875142

229.3

[M]-

570.31984858

229.3

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

Isopropyliden-proscillaridin [german]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe