PubChemLite - Nsc650386 (C27H34O15)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C3=C(C=C2O)OCC(=CC3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H34O15/c1-10-4-13(29)18-14(30)5-15-12(25(18)40-10)3-2-11(7-37-15)8-38-26-24(36)22(34)20(32)17(42-26)9-39-27-23(35)21(33)19(31)16(6-28)41-27/h2,4-5,16-17,19-24,26-28,30-36H,3,6-9H2,1H3

InChIKey

HJOAQEYWNOPRHE-UHFFFAOYSA-N

Compound name

5-hydroxy-2-methyl-9-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-8,11-dihydropyrano[2,3-g][1]benzoxepin-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]+	599.19704	231.2
[M+Na]+	621.17898	226.4
[M-H]-	597.18248	221.7
[M+NH4]+	616.22358	227.9
[M+K]+	637.15292	216.6
[M+H-H2O]+	581.18702	221.8
[M+HCOO]-	643.18796	230.1
[M+CH3COO]-	657.20361	234.2
[M+Na-2H]-	619.16443	249.6
[M]+	598.18921	233.1
[M]-	598.19031	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19704

231.2

[M+Na]+

621.17898

226.4

[M-H]-

597.18248

221.7

[M+NH4]+

616.22358

227.9

[M+K]+

637.15292

216.6

[M+H-H2O]+

581.18702

221.8

[M+HCOO]-

643.18796

230.1

[M+CH3COO]-

657.20361

234.2

[M+Na-2H]-

619.16443

249.6

[M]+

598.18921

233.1

[M]-

598.19031

233.1

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

Nsc650386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe