PubChemLite - Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] (C33H42O20)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3

InChIKey

HLSFLOGWAMZXNK-UHFFFAOYSA-N

Compound name

6-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-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]+	759.23418	259.9
[M+Na]+	781.21612	262.8
[M-H]-	757.21962	255.7
[M+NH4]+	776.26072	261.3
[M+K]+	797.19006	260.1
[M+H-H2O]+	741.22416	257.6
[M+HCOO]-	803.22510	262.7
[M+CH3COO]-	817.24075	266.2
[M+Na-2H]-	779.20157	284.7
[M]+	758.22635	268.6
[M]-	758.22745	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.23418

259.9

[M+Na]+

781.21612

262.8

[M-H]-

757.21962

255.7

[M+NH4]+

776.26072

261.3

[M+K]+

797.19006

260.1

[M+H-H2O]+

741.22416

257.6

[M+HCOO]-

803.22510

262.7

[M+CH3COO]-

817.24075

266.2

[M+Na-2H]-

779.20157

284.7

[M]+

758.22635

268.6

[M]-

758.22745

268.6

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

Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe