PubChemLite - Fusariocin c (C27H28O6)

Structural Information

Molecular Formula

SMILES

CC1CC2=C(C=C(C(=O)C=C2OC1/C=C/C=C/C3CCC4=C(C=C(C(=O)C=C4O3)O)C)O)C

InChI

InChI=1S/C27H28O6/c1-15-11-21(28)23(30)13-26-19(15)9-8-18(32-26)6-4-5-7-25-17(3)10-20-16(2)12-22(29)24(31)14-27(20)33-25/h4-7,11-14,17-18,25H,8-10H2,1-3H3,(H,28,30)(H,29,31)/b6-4+,7-5+

InChIKey

HIFINEVHSHYJHR-YDFGWWAZSA-N

Compound name

7-hydroxy-2-[(1E,3E)-4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-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]+	449.19588	208.9
[M+Na]+	471.17782	217.0
[M-H]-	447.18132	218.6
[M+NH4]+	466.22242	216.3
[M+K]+	487.15176	219.1
[M+H-H2O]+	431.18586	205.6
[M+HCOO]-	493.18680	219.8
[M+CH3COO]-	507.20245	234.0
[M+Na-2H]-	469.16327	207.2
[M]+	448.18805	207.3
[M]-	448.18915	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19588

208.9

[M+Na]+

471.17782

217.0

[M-H]-

447.18132

218.6

[M+NH4]+

466.22242

216.3

[M+K]+

487.15176

219.1

[M+H-H2O]+

431.18586

205.6

[M+HCOO]-

493.18680

219.8

[M+CH3COO]-

507.20245

234.0

[M+Na-2H]-

469.16327

207.2

[M]+

448.18805

207.3

[M]-

448.18915

207.3

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

Fusariocin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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