PubChemLite - Gla-aht (C28H40N2O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC1C2CC(O1)N3C=C(C(=O)N=C3O2)C

InChI

InChI=1S/C28H40N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(31)33-21-24-23-19-25(34-24)30-20-22(2)27(32)29-28(30)35-23/h7-8,10-11,13-14,20,23-25H,3-6,9,12,15-19,21H2,1-2H3/b8-7-,11-10-,14-13-

InChIKey

HVJUDRUSTDRDSA-JPFHKJGASA-N

Compound name

(4-methyl-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl)methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	485.30101	226.9
[M+Na]+	507.28295	230.3
[M-H]-	483.28645	226.6
[M+NH4]+	502.32755	233.5
[M+K]+	523.25689	225.1
[M+H-H2O]+	467.29099	217.5
[M+HCOO]-	529.29193	236.7
[M+CH3COO]-	543.30758	240.5
[M+Na-2H]-	505.26840	223.7
[M]+	484.29318	235.3
[M]-	484.29428	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.30101

226.9

[M+Na]+

507.28295

230.3

[M-H]-

483.28645

226.6

[M+NH4]+

502.32755

233.5

[M+K]+

523.25689

225.1

[M+H-H2O]+

467.29099

217.5

[M+HCOO]-

529.29193

236.7

[M+CH3COO]-

543.30758

240.5

[M+Na-2H]-

505.26840

223.7

[M]+

484.29318

235.3

[M]-

484.29428

235.3

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

Gla-aht

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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