PubChemLite - Nsc660309 (C27H32O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)41-15-3-2-10(4-12(15)29)16-7-14(31)19-13(30)5-11(28)6-17(19)40-16/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3

InChIKey

DIRNQHAYLLOPKK-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-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	234.5
[M+Na]+	619.16335	237.2
[M-H]-	595.16685	228.9
[M+NH4]+	614.20795	235.2
[M+K]+	635.13729	234.4
[M+H-H2O]+	579.17139	227.2
[M+HCOO]-	641.17233	237.2
[M+CH3COO]-	655.18798	241.3
[M+Na-2H]-	617.14880	257.9
[M]+	596.17358	241.1
[M]-	596.17468	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.18141

234.5

[M+Na]+

619.16335

237.2

[M-H]-

595.16685

228.9

[M+NH4]+

614.20795

235.2

[M+K]+

635.13729

234.4

[M+H-H2O]+

579.17139

227.2

[M+HCOO]-

641.17233

237.2

[M+CH3COO]-

655.18798

241.3

[M+Na-2H]-

617.14880

257.9

[M]+

596.17358

241.1

[M]-

596.17468

241.1

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

Nsc660309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe