PubChemLite - (3s,7e,9r)-4,7-megastigmadiene-3,9-diol 9-[apiosyl-(1->6)-glucoside] (C24H40O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13-22,25-31H,8-11H2,1-4H3/b6-5+

InChIKey

NQBMFFMRSAECDY-AATRIKPKSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

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]+	505.26433	215.8
[M+Na]+	527.24627	217.2
[M-H]-	503.24977	216.7
[M+NH4]+	522.29087	221.1
[M+K]+	543.22021	217.8
[M+H-H2O]+	487.25431	212.1
[M+HCOO]-	549.25525	217.0
[M+CH3COO]-	563.27090	232.5
[M+Na-2H]-	525.23172	209.9
[M]+	504.25650	215.4
[M]-	504.25760	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.26433

215.8

[M+Na]+

527.24627

217.2

[M-H]-

503.24977

216.7

[M+NH4]+

522.29087

221.1

[M+K]+

543.22021

217.8

[M+H-H2O]+

487.25431

212.1

[M+HCOO]-

549.25525

217.0

[M+CH3COO]-

563.27090

232.5

[M+Na-2H]-

525.23172

209.9

[M]+

504.25650

215.4

[M]-

504.25760

215.4

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

(3s,7e,9r)-4,7-megastigmadiene-3,9-diol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe