PubChemLite - Dehydrodalpanol (C23H22O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O

InChI

InChI=1S/C23H22O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,19,25H,8,10H2,1-4H3

InChIKey

XEYKGWOEWOJOKM-UHFFFAOYSA-N

Compound name

6-(2-hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-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]+	411.14385	194.5
[M+Na]+	433.12579	204.3
[M-H]-	409.12929	203.1
[M+NH4]+	428.17039	206.7
[M+K]+	449.09973	204.5
[M+H-H2O]+	393.13383	188.1
[M+HCOO]-	455.13477	205.9
[M+CH3COO]-	469.15042	205.1
[M+Na-2H]-	431.11124	200.5
[M]+	410.13602	203.5
[M]-	410.13712	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

194.5

[M+Na]+

433.12579

204.3

[M-H]-

409.12929

203.1

[M+NH4]+

428.17039

206.7

[M+K]+

449.09973

204.5

[M+H-H2O]+

393.13383

188.1

[M+HCOO]-

455.13477

205.9

[M+CH3COO]-

469.15042

205.1

[M+Na-2H]-

431.11124

200.5

[M]+

410.13602

203.5

[M]-

410.13712

203.5

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

Dehydrodalpanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe