PubChemLite - Isorubrofusarin 10-gentiobioside (C27H32O15)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3

InChIKey

CREWSFDYWMXJQL-UHFFFAOYSA-N

Compound name

5-hydroxy-8-methoxy-2-methyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[h]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]+	597.18141	232.9
[M+Na]+	619.16335	233.7
[M+NH4]+	614.20795	232.7
[M+K]+	635.13729	239.4
[M-H]-	595.16685	226.5
[M+Na-2H]-	617.14880	251.1
[M]+	596.17358	230.8
[M]-	596.17468	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.18141

232.9

[M+Na]+

619.16335

233.7

[M+NH4]+

614.20795

232.7

[M+K]+

635.13729

239.4

[M-H]-

595.16685

226.5

[M+Na-2H]-

617.14880

251.1

[M]+

596.17358

230.8

[M]-

596.17468

230.8

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

Isorubrofusarin 10-gentiobioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe