PubChemLite - Coagulin r 3-glucoside (C34H48O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O2)O)C)C

InChI

InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3

InChIKey

BVSRDECOTMKNFS-UHFFFAOYSA-N

Compound name

16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-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]+	633.32692	247.5
[M+Na]+	655.30886	250.4
[M-H]-	631.31236	244.7
[M+NH4]+	650.35346	248.6
[M+K]+	671.28280	249.8
[M+H-H2O]+	615.31690	240.3
[M+HCOO]-	677.31784	250.3
[M+CH3COO]-	691.33349	254.0
[M+Na-2H]-	653.29431	263.6
[M]+	632.31909	249.8
[M]-	632.32019	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.32692

247.5

[M+Na]+

655.30886

250.4

[M-H]-

631.31236

244.7

[M+NH4]+

650.35346

248.6

[M+K]+

671.28280

249.8

[M+H-H2O]+

615.31690

240.3

[M+HCOO]-

677.31784

250.3

[M+CH3COO]-

691.33349

254.0

[M+Na-2H]-

653.29431

263.6

[M]+

632.31909

249.8

[M]-

632.32019

249.8

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

Coagulin r 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe