PubChemLite - Akos015897130 (C23H28O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)C(=O)OC)C(=O)O1)C)/C(=O)O

InChI

InChI=1S/C23H28O8/c1-14(17(24)25)6-5-10-21(2)16-9-12-22(19(27)31-21)11-7-15(18(26)29-3)8-13-23(16,22)20(28)30-4/h5-7,10,16H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,14-6+/t16-,21+,22+,23+/m0/s1

InChIKey

XRLYZNSOXNPKOR-CBDALDGHSA-N

Compound name

(2E,4E)-5-[(1R,7S,8R,9R)-4,7-bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

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]+	433.18568	190.7
[M+Na]+	455.16762	193.5
[M+NH4]+	450.21222	196.5
[M+K]+	471.14156	190.1
[M-H]-	431.17112	188.3
[M+Na-2H]-	453.15307	191.3
[M]+	432.17785	190.2
[M]-	432.17895	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18568

190.7

[M+Na]+

455.16762

193.5

[M+NH4]+

450.21222

196.5

[M+K]+

471.14156

190.1

[M-H]-

431.17112

188.3

[M+Na-2H]-

453.15307

191.3

[M]+

432.17785

190.2

[M]-

432.17895

190.2

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

Akos015897130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe