PubChemLite - Asparacosin a (C27H40O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)O)C)O)C)OC1

InChI

InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1

InChIKey

YWWQQPDLTAKFSH-ANLDUCOMSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13R)-8,10-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-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]+	445.29485	207.3
[M+Na]+	467.27679	213.2
[M-H]-	443.28029	212.6
[M+NH4]+	462.32139	227.9
[M+K]+	483.25073	208.0
[M+H-H2O]+	427.28483	201.1
[M+HCOO]-	489.28577	206.7
[M+CH3COO]-	503.30142	213.7
[M+Na-2H]-	465.26224	204.5
[M]+	444.28702	201.0
[M]-	444.28812	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.29485

207.3

[M+Na]+

467.27679

213.2

[M-H]-

443.28029

212.6

[M+NH4]+

462.32139

227.9

[M+K]+

483.25073

208.0

[M+H-H2O]+

427.28483

201.1

[M+HCOO]-

489.28577

206.7

[M+CH3COO]-

503.30142

213.7

[M+Na-2H]-

465.26224

204.5

[M]+

444.28702

201.0

[M]-

444.28812

201.0

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

Asparacosin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe