PubChemLite - Luquilloamide e (C22H36ClNO3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(C(=O)[C@@H]([C@@H]1O)/C(=C\Cl)/CCNC(=O)CC/C=C/C(C)(C)C)(C)C

InChI

InChI=1S/C22H36ClNO3/c1-15-13-22(5,6)20(27)18(19(15)26)16(14-23)10-12-24-17(25)9-7-8-11-21(2,3)4/h8,11,14-15,18-19,26H,7,9-10,12-13H2,1-6H3,(H,24,25)/b11-8+,16-14-/t15-,18-,19-/m1/s1

InChIKey

WECKSLHSNUZESU-GDAUWPGXSA-N

Compound name

(E)-N-[(Z)-4-chloro-3-[(1R,5R,6R)-6-hydroxy-3,3,5-trimethyl-2-oxocyclohexyl]but-3-enyl]-6,6-dimethylhept-4-enamide

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]+	398.24565	196.3
[M+Na]+	420.22759	200.6
[M-H]-	396.23109	197.3
[M+NH4]+	415.27219	210.4
[M+K]+	436.20153	194.7
[M+H-H2O]+	380.23563	192.8
[M+HCOO]-	442.23657	205.3
[M+CH3COO]-	456.25222	224.2
[M+Na-2H]-	418.21304	192.2
[M]+	397.23782	197.6
[M]-	397.23892	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.24565

196.3

[M+Na]+

420.22759

200.6

[M-H]-

396.23109

197.3

[M+NH4]+

415.27219

210.4

[M+K]+

436.20153

194.7

[M+H-H2O]+

380.23563

192.8

[M+HCOO]-

442.23657

205.3

[M+CH3COO]-

456.25222

224.2

[M+Na-2H]-

418.21304

192.2

[M]+

397.23782

197.6

[M]-

397.23892

197.6

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

Luquilloamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe