PubChemLite - Cryptobeilic acid c (C22H20O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20O5/c23-17-8-15(22(24)25)12-3-2-11-13(14-7-16(17)21(12)20(11)14)5-10-1-4-18-19(6-10)27-9-26-18/h1-4,6,8,11-14,16,20-21H,5,7,9H2,(H,24,25)/t11-,12+,13-,14+,16+,20-,21+/m1/s1

InChIKey

WIFSTHBLXUMVNG-OQBXOKOHSA-N

Compound name

(1S,2S,3R,6R,10R,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)-9-oxotetracyclo[8.2.1.03,12.06,11]trideca-4,7-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]+	365.13835	175.4
[M+Na]+	387.12029	180.0
[M-H]-	363.12379	183.8
[M+NH4]+	382.16489	185.9
[M+K]+	403.09423	180.8
[M+H-H2O]+	347.12833	166.1
[M+HCOO]-	409.12927	185.3
[M+CH3COO]-	423.14492	185.0
[M+Na-2H]-	385.10574	175.2
[M]+	364.13052	186.4
[M]-	364.13162	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.13835

175.4

[M+Na]+

387.12029

180.0

[M-H]-

363.12379

183.8

[M+NH4]+

382.16489

185.9

[M+K]+

403.09423

180.8

[M+H-H2O]+

347.12833

166.1

[M+HCOO]-

409.12927

185.3

[M+CH3COO]-

423.14492

185.0

[M+Na-2H]-

385.10574

175.2

[M]+

364.13052

186.4

[M]-

364.13162

186.4

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

Cryptobeilic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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