PubChemLite - Goshonoside f3 (C32H52O13)

Structural Information

Molecular Formula

SMILES

C/C(=C/COC1C(C(C(C(O1)CO)O)O)O)/CCC2C(=C)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C

InChI

InChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10-

InChIKey

DQBCTTXPKJBNHF-YBEGLDIGSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[(Z)-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

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]+	645.34808	240.8
[M+Na]+	667.33002	239.3
[M+NH4]+	662.37462	239.5
[M+K]+	683.30396	243.7
[M-H]-	643.33352	232.4
[M+Na-2H]-	665.31547	257.9
[M]+	644.34025	237.6
[M]-	644.34135	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.34808

240.8

[M+Na]+

667.33002

239.3

[M+NH4]+

662.37462

239.5

[M+K]+

683.30396

243.7

[M-H]-

643.33352

232.4

[M+Na-2H]-

665.31547

257.9

[M]+

644.34025

237.6

[M]-

644.34135

237.6

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

Goshonoside f3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe