Flueggether a (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

C1CCN2[C@@H](C1)[C@@]34CC([C@@H]2CC3=CC(=O)O4)OC5CC6=CC(=O)O[C@@]67C[C@@H]5N8[C@@H]7CCC8

InChI

InChI=1S/C25H30N2O5/c28-22-10-14-8-16-19(13-25(14,32-22)20-4-1-2-6-26(16)20)30-18-9-15-11-23(29)31-24(15)12-17(18)27-7-3-5-21(24)27/h10-11,16-21H,1-9,12-13H2/t16-,17-,18?,19?,20-,21+,24-,25+/m0/s1

InChIKey

CGYKLWHFYOGQLN-UPLZBOJASA-N

Compound name

(1R,2S,8S)-15-[[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]oxy]-13-oxa-7-azatetracyclo[6.5.2.01,10.02,7]pentadec-10-en-12-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]+	439.222756	173.7
[M+Na]+	461.204698	175.5
[M-H]-	437.208204	177.9
[M+NH4]+	456.249303	193.9
[M+K]+	477.178638	171.7
[M+H-H2O]+	421.212740	166.0
[M+HCOO]-	483.213681	172.1
[M+CH3COO]-	497.229331	180.1
[M+Na-2H]-	459.190146	169.2
[M]+	438.21493142	172.8
[M]-	438.21602858	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.222756

173.7

[M+Na]+

461.204698

175.5

[M-H]-

437.208204

177.9

[M+NH4]+

456.249303

193.9

[M+K]+

477.178638

171.7

[M+H-H2O]+

421.212740

166.0

[M+HCOO]-

483.213681

172.1

[M+CH3COO]-

497.229331

180.1

[M+Na-2H]-

459.190146

169.2

[M]+

438.21493142

172.8

[M]-

438.21602858

172.8

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

Flueggether a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe