PubChemLite - Roseofungin (C39H62O10)

Structural Information

Molecular Formula

SMILES

C/C/1=C\C=C\C=C\C=C\C=C\CC(CC(CC(CC(CC(=O)CC(CC(CC(=O)CCCCCCCC(OC1=O)C(C)C)O)O)O)O)O)O

InChI

InChI=1S/C39H62O10/c1-28(2)38-20-16-12-8-11-15-19-31(41)22-33(43)24-35(45)26-37(47)27-36(46)25-34(44)23-32(42)21-30(40)18-14-10-7-5-4-6-9-13-17-29(3)39(48)49-38/h4-7,9-10,13-14,17,28,30,32-36,38,40,42-46H,8,11-12,15-16,18-27H2,1-3H3/b6-4+,7-5+,13-9+,14-10+,29-17+

InChIKey

YHVUXVJMFMUNKX-YQMHJARZSA-N

Compound name

(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione

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]+	691.44158	256.2
[M+Na]+	713.42352	251.2
[M-H]-	689.42702	255.4
[M+NH4]+	708.46812	245.4
[M+K]+	729.39746	250.7
[M+H-H2O]+	673.43156	255.1
[M+HCOO]-	735.43250	251.4
[M+CH3COO]-	749.44815	250.3
[M+Na-2H]-	711.40897	241.1
[M]+	690.43375	238.6
[M]-	690.43485	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.44158

256.2

[M+Na]+

713.42352

251.2

[M-H]-

689.42702

255.4

[M+NH4]+

708.46812

245.4

[M+K]+

729.39746

250.7

[M+H-H2O]+

673.43156

255.1

[M+HCOO]-

735.43250

251.4

[M+CH3COO]-

749.44815

250.3

[M+Na-2H]-

711.40897

241.1

[M]+

690.43375

238.6

[M]-

690.43485

238.6

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

Roseofungin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe