PubChemLite - Pseudolaric acid c2 (C22H26O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5+/t16-,20+,21+,22-/m0/s1

InChIKey

ZPSQWDVEMDWXPJ-HPHAYBORSA-N

Compound name

(1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-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]+	419.17006	190.6
[M+Na]+	441.15200	193.5
[M-H]-	417.15550	194.0
[M+NH4]+	436.19660	205.8
[M+K]+	457.12594	194.8
[M+H-H2O]+	401.16004	187.7
[M+HCOO]-	463.16098	198.9
[M+CH3COO]-	477.17663	220.0
[M+Na-2H]-	439.13745	189.8
[M]+	418.16223	188.5
[M]-	418.16333	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17006

190.6

[M+Na]+

441.15200

193.5

[M-H]-

417.15550

194.0

[M+NH4]+

436.19660

205.8

[M+K]+

457.12594

194.8

[M+H-H2O]+

401.16004

187.7

[M+HCOO]-

463.16098

198.9

[M+CH3COO]-

477.17663

220.0

[M+Na-2H]-

439.13745

189.8

[M]+

418.16223

188.5

[M]-

418.16333

188.5

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

Pseudolaric acid c2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe