PubChemLite - Nigakihemiacetal b (C22H30O6)

Structural Information

Molecular Formula

SMILES

CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC

InChI

InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3

InChIKey

BDQNCUODBJZKIY-UHFFFAOYSA-N

Compound name

11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione

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]+	391.21150	191.0
[M+Na]+	413.19344	202.0
[M+NH4]+	408.23804	200.9
[M+K]+	429.16738	192.7
[M-H]-	389.19694	193.4
[M+Na-2H]-	411.17889	191.4
[M]+	390.20367	193.5
[M]-	390.20477	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

191.0

[M+Na]+

413.19344

202.0

[M+NH4]+

408.23804

200.9

[M+K]+

429.16738

192.7

[M-H]-

389.19694

193.4

[M+Na-2H]-

411.17889

191.4

[M]+

390.20367

193.5

[M]-

390.20477

193.5

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

Nigakihemiacetal b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe