PubChemLite - 6s,9r-dihydroxy-4,7e-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside] (C24H38O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C

InChI

InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+

InChIKey

WGPMCTNBJPAHNW-AATRIKPKSA-N

Compound name

4-[(E)-3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-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]+	519.24358	210.3
[M+Na]+	541.22552	212.6
[M+NH4]+	536.27012	213.5
[M+K]+	557.19946	211.4
[M-H]-	517.22902	209.2
[M+Na-2H]-	539.21097	209.0
[M]+	518.23575	209.8
[M]-	518.23685	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.24358

210.3

[M+Na]+

541.22552

212.6

[M+NH4]+

536.27012

213.5

[M+K]+

557.19946

211.4

[M-H]-

517.22902

209.2

[M+Na-2H]-

539.21097

209.0

[M]+

518.23575

209.8

[M]-

518.23685

209.8

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

6s,9r-dihydroxy-4,7e-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe