PubChemLite - Glycyphyllin (C21H24O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O

InChI

InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1

InChIKey

GLLUYNRFPAMGQR-PPNXFBDMSA-N

Compound name

1-[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-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]+	421.14931	196.5
[M+Na]+	443.13125	201.1
[M-H]-	419.13475	199.5
[M+NH4]+	438.17585	201.1
[M+K]+	459.10519	199.3
[M+H-H2O]+	403.13929	188.0
[M+HCOO]-	465.14023	205.9
[M+CH3COO]-	479.15588	218.4
[M+Na-2H]-	441.11670	192.7
[M]+	420.14148	196.1
[M]-	420.14258	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.14931

196.5

[M+Na]+

443.13125

201.1

[M-H]-

419.13475

199.5

[M+NH4]+

438.17585

201.1

[M+K]+

459.10519

199.3

[M+H-H2O]+

403.13929

188.0

[M+HCOO]-

465.14023

205.9

[M+CH3COO]-

479.15588

218.4

[M+Na-2H]-

441.11670

192.7

[M]+

420.14148

196.1

[M]-

420.14258

196.1

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

Glycyphyllin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe