PubChemLite - Dalcochinin (C23H24O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C([C@@H]3O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC

InChI

InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-22,24-25H,1,7,9-10H2,2-3H3/t16-,20-,21+,22+/m1/s1

InChIKey

MMPZIMLLXOEISC-XXMUNEJQSA-N

Compound name

(1S,6R,12R,13R)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol

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]+	413.15948	194.7
[M+Na]+	435.14142	201.5
[M-H]-	411.14492	200.8
[M+NH4]+	430.18602	205.6
[M+K]+	451.11536	200.7
[M+H-H2O]+	395.14946	188.1
[M+HCOO]-	457.15040	202.3
[M+CH3COO]-	471.16605	203.3
[M+Na-2H]-	433.12687	196.2
[M]+	412.15165	199.0
[M]-	412.15275	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15948

194.7

[M+Na]+

435.14142

201.5

[M-H]-

411.14492

200.8

[M+NH4]+

430.18602

205.6

[M+K]+

451.11536

200.7

[M+H-H2O]+

395.14946

188.1

[M+HCOO]-

457.15040

202.3

[M+CH3COO]-

471.16605

203.3

[M+Na-2H]-

433.12687

196.2

[M]+

412.15165

199.0

[M]-

412.15275

199.0

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

Dalcochinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe