PubChemLite - Caledonic acid (C27H38O6)

Structural Information

Molecular Formula

SMILES

CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1O[C@@H]([C@H](C2=O)C)C)(CC=C(C)C)CC=C(C)C)O

InChI

InChI=1S/C27H38O6/c1-8-9-19(14-20(28)29)21-24-22(23(30)17(6)18(7)33-24)26(32)27(25(21)31,12-10-15(2)3)13-11-16(4)5/h10-11,17-19,31H,8-9,12-14H2,1-7H3,(H,28,29)/t17-,18-,19?/m1/s1

InChIKey

BBUJNTPSMHETTM-PWCSWUJKSA-N

Compound name

3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic 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]+	459.27413	208.8
[M+Na]+	481.25607	213.3
[M-H]-	457.25957	210.0
[M+NH4]+	476.30067	218.6
[M+K]+	497.23001	210.3
[M+H-H2O]+	441.26411	203.8
[M+HCOO]-	503.26505	216.8
[M+CH3COO]-	517.28070	238.9
[M+Na-2H]-	479.24152	201.3
[M]+	458.26630	212.4
[M]-	458.26740	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27413

208.8

[M+Na]+

481.25607

213.3

[M-H]-

457.25957

210.0

[M+NH4]+

476.30067

218.6

[M+K]+

497.23001

210.3

[M+H-H2O]+

441.26411

203.8

[M+HCOO]-

503.26505

216.8

[M+CH3COO]-

517.28070

238.9

[M+Na-2H]-

479.24152

201.3

[M]+

458.26630

212.4

[M]-

458.26740

212.4

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

Caledonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe