PubChemLite - Aerocavin (C27H44O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC[C@H](C[C@H]1C[C@@H](C/C(=C\C/C=C\C/C(=C\C(=O)O1)/CC(=O)O)/C)O)O

InChI

InChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/b11-9-,21-13-,22-18+/t23-,24-,25+/m1/s1

InChIKey

OJPUZRWFAWDJHP-DSACNGRVSA-N

Compound name

2-[(3E,6Z,9Z,12R,14S)-12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic 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]+	465.32106	214.2
[M+Na]+	487.30300	220.4
[M+NH4]+	482.34760	215.5
[M+K]+	503.27694	215.9
[M-H]-	463.30650	214.3
[M+Na-2H]-	485.28845	213.1
[M]+	464.31323	214.3
[M]-	464.31433	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.32106

214.2

[M+Na]+

487.30300

220.4

[M+NH4]+

482.34760

215.5

[M+K]+

503.27694

215.9

[M-H]-

463.30650

214.3

[M+Na-2H]-

485.28845

213.1

[M]+

464.31323

214.3

[M]-

464.31433

214.3

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

Aerocavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe