PubChemLite - Goniodomin a (C43H60O12)

Structural Information

Molecular Formula

SMILES

CC1CCOC(C1C)(C2/C=C\CC(C(C(=C)C3CCC(O3)C4C=CCC(O4)C5CCC(=C)C6(O5)CC(C(=C)C(O6)C7C(CC(=C)C(O7)C(=O)O2)O)C)O)O)O

InChI

InChI=1S/C43H60O12/c1-22-18-19-49-43(48,28(22)7)36-13-8-10-29(44)37(46)27(6)31-16-17-34(50-31)32-11-9-12-33(51-32)35-15-14-25(4)42(54-35)21-24(3)26(5)39(55-42)40-30(45)20-23(2)38(53-40)41(47)52-36/h8-9,11,13,22,24,28-40,44-46,48H,2,4-6,10,12,14-21H2,1,3,7H3/b13-8-

InChIKey

UBLDAHNUOSMNHW-JYRVWZFOSA-N

Compound name

(19Z)-16,17,27-trihydroxy-21-(2-hydroxy-3,4-dimethyloxan-2-yl)-31-methyl-2,15,25,30-tetramethylidene-22,33,34,35,36,37-hexaoxahexacyclo[27.3.1.11,5.16,10.111,14.124,28]heptatriaconta-8,19-dien-23-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]+	769.41573	266.1
[M+Na]+	791.39767	264.3
[M-H]-	767.40117	259.2
[M+NH4]+	786.44227	265.0
[M+K]+	807.37161	263.1
[M+H-H2O]+	751.40571	258.8
[M+HCOO]-	813.40665	266.3
[M+CH3COO]-	827.42230	269.5
[M+Na-2H]-	789.38312	283.8
[M]+	768.40790	270.7
[M]-	768.40900	270.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.41573

266.1

[M+Na]+

791.39767

264.3

[M-H]-

767.40117

259.2

[M+NH4]+

786.44227

265.0

[M+K]+

807.37161

263.1

[M+H-H2O]+

751.40571

258.8

[M+HCOO]-

813.40665

266.3

[M+CH3COO]-

827.42230

269.5

[M+Na-2H]-

789.38312

283.8

[M]+

768.40790

270.7

[M]-

768.40900

270.7

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

Goniodomin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe