PubChemLite - Pseudolaric acid b (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)OC(=O)C)C(=O)O1)C)/C(=O)O

InChI

InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1

InChIKey

VDGOFNMYZYBUDT-YDRCMHEVSA-N

Compound name

(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-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	193.6
[M+Na]+	455.16762	196.6
[M-H]-	431.17112	198.1
[M+NH4]+	450.21222	208.9
[M+K]+	471.14156	198.2
[M+H-H2O]+	415.17566	190.4
[M+HCOO]-	477.17660	203.0
[M+CH3COO]-	491.19225	224.0
[M+Na-2H]-	453.15307	192.7
[M]+	432.17785	193.4
[M]-	432.17895	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18568

193.6

[M+Na]+

455.16762

196.6

[M-H]-

431.17112

198.1

[M+NH4]+

450.21222

208.9

[M+K]+

471.14156

198.2

[M+H-H2O]+

415.17566

190.4

[M+HCOO]-

477.17660

203.0

[M+CH3COO]-

491.19225

224.0

[M+Na-2H]-

453.15307

192.7

[M]+

432.17785

193.4

[M]-

432.17895

193.4

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

Pseudolaric acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe