PubChemLite - Flueggenine i (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1CC2=C(C(=O)O[C@@]23C[C@@H]1N4[C@@H]3CCC4)[C@H]5CC6=CC(=O)O[C@@]67C[C@@H]5N8[C@@H]7CCC8

InChI

InChI=1S/C25H30N2O5/c1-30-18-10-15-22(23(29)32-25(15)12-17(18)27-7-3-5-20(25)27)14-8-13-9-21(28)31-24(13)11-16(14)26-6-2-4-19(24)26/h9,14,16-20H,2-8,10-12H2,1H3/t14-,16-,17-,18-,19+,20+,24-,25-/m0/s1

InChIKey

NSTYFEGOVQAWIB-OPGDQWHTSA-N

Compound name

(1S,7S,8S,13R)-7-methoxy-4-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-3-one

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]+	439.22276	190.7
[M+Na]+	461.20470	196.4
[M-H]-	437.20820	200.2
[M+NH4]+	456.24930	213.7
[M+K]+	477.17864	193.3
[M+H-H2O]+	421.21274	189.9
[M+HCOO]-	483.21368	197.0
[M+CH3COO]-	497.22933	199.3
[M+Na-2H]-	459.19015	180.2
[M]+	438.21493	192.1
[M]-	438.21603	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.22276

190.7

[M+Na]+

461.20470

196.4

[M-H]-

437.20820

200.2

[M+NH4]+

456.24930

213.7

[M+K]+

477.17864

193.3

[M+H-H2O]+

421.21274

189.9

[M+HCOO]-

483.21368

197.0

[M+CH3COO]-

497.22933

199.3

[M+Na-2H]-

459.19015

180.2

[M]+

438.21493

192.1

[M]-

438.21603

192.1

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

Flueggenine i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe