PubChemLite - 7,8-dihydrovomifoliol 9-[apiosyl-(1->6)-glucoside] (C24H40O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H40O12/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/h7,13,15-21,25,27-32H,5-6,8-11H2,1-4H3

InChIKey

VXZUZURNJDKPBW-UHFFFAOYSA-N

Compound name

4-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-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]+	521.25923	213.9
[M+Na]+	543.24117	216.0
[M-H]-	519.24467	215.0
[M+NH4]+	538.28577	220.4
[M+K]+	559.21511	218.1
[M+H-H2O]+	503.24921	211.4
[M+HCOO]-	565.25015	215.2
[M+CH3COO]-	579.26580	235.3
[M+Na-2H]-	541.22662	210.8
[M]+	520.25140	215.9
[M]-	520.25250	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.25923

213.9

[M+Na]+

543.24117

216.0

[M-H]-

519.24467

215.0

[M+NH4]+

538.28577

220.4

[M+K]+

559.21511

218.1

[M+H-H2O]+

503.24921

211.4

[M+HCOO]-

565.25015

215.2

[M+CH3COO]-

579.26580

235.3

[M+Na-2H]-

541.22662

210.8

[M]+

520.25140

215.9

[M]-

520.25250

215.9

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

7,8-dihydrovomifoliol 9-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe