PubChemLite - Tsangibeilin b, rel- (C22H22O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]2C=C[C@H]([C@H]3[C@@H]2[C@H]4[C@@H]1[C@@H]([C@H]4C=C3)CC5=CC6=C(C=C5)OCO6)C(=O)O

InChI

InChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,17+,20-,21-/m1/s1

InChIKey

DXINWPCQBUXMER-STJBOKOVSA-N

Compound name

(1S,2S,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic 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]+	351.15908	172.7
[M+Na]+	373.14102	176.8
[M-H]-	349.14452	180.8
[M+NH4]+	368.18562	183.8
[M+K]+	389.11496	177.3
[M+H-H2O]+	333.14906	163.3
[M+HCOO]-	395.15000	182.5
[M+CH3COO]-	409.16565	182.3
[M+Na-2H]-	371.12647	172.9
[M]+	350.15125	182.6
[M]-	350.15235	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.15908

172.7

[M+Na]+

373.14102

176.8

[M-H]-

349.14452

180.8

[M+NH4]+

368.18562

183.8

[M+K]+

389.11496

177.3

[M+H-H2O]+

333.14906

163.3

[M+HCOO]-

395.15000

182.5

[M+CH3COO]-

409.16565

182.3

[M+Na-2H]-

371.12647

172.9

[M]+

350.15125

182.6

[M]-

350.15235

182.6

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

Tsangibeilin b, rel-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe