PubChemLite - Flavofungin (C37H60O10)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(/C=C/C(CC(CC(CC(CC(CC(CC(C(C(C/C=C/C=C/C=C/C=C/C=C/C(=O)O1)O)C)O)O)O)O)O)O)O)C

InChI

InChI=1S/C37H60O10/c1-5-25(2)37-26(3)17-18-28(38)19-29(39)20-30(40)21-31(41)22-32(42)23-33(43)24-35(45)27(4)34(44)15-13-11-9-7-6-8-10-12-14-16-36(46)47-37/h6-14,16-18,25-35,37-45H,5,15,19-24H2,1-4H3/b8-6+,9-7+,12-10+,13-11+,16-14+,18-17+

InChIKey

JJEXXRLQYFLSMX-LREHYBSCSA-N

Compound name

(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-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]+	665.42592	256.4
[M+Na]+	687.40786	253.4
[M-H]-	663.41136	253.4
[M+NH4]+	682.45246	246.4
[M+K]+	703.38180	252.6
[M+H-H2O]+	647.41590	255.2
[M+HCOO]-	709.41684	252.1
[M+CH3COO]-	723.43249	247.0
[M+Na-2H]-	685.39331	241.6
[M]+	664.41809	242.6
[M]-	664.41919	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.42592

256.4

[M+Na]+

687.40786

253.4

[M-H]-

663.41136

253.4

[M+NH4]+

682.45246

246.4

[M+K]+

703.38180

252.6

[M+H-H2O]+

647.41590

255.2

[M+HCOO]-

709.41684

252.1

[M+CH3COO]-

723.43249

247.0

[M+Na-2H]-

685.39331

241.6

[M]+

664.41809

242.6

[M]-

664.41919

242.6

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

Flavofungin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe