PubChemLite - Dalbin (C29H32O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)CO)O)O)O)O)OC

InChI

InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3

InChIKey

MLGRWAZPBZFAGL-UHFFFAOYSA-N

Compound name

13-hydroxy-16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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]+	589.19155	236.2
[M+Na]+	611.17349	237.7
[M-H]-	587.17699	232.0
[M+NH4]+	606.21809	237.3
[M+K]+	627.14743	239.2
[M+H-H2O]+	571.18153	231.2
[M+HCOO]-	633.18247	239.2
[M+CH3COO]-	647.19812	243.2
[M+Na-2H]-	609.15894	254.5
[M]+	588.18372	244.7
[M]-	588.18482	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.19155

236.2

[M+Na]+

611.17349

237.7

[M-H]-

587.17699

232.0

[M+NH4]+

606.21809

237.3

[M+K]+

627.14743

239.2

[M+H-H2O]+

571.18153

231.2

[M+HCOO]-

633.18247

239.2

[M+CH3COO]-

647.19812

243.2

[M+Na-2H]-

609.15894

254.5

[M]+

588.18372

244.7

[M]-

588.18482

244.7

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

Dalbin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe