PubChemLite - (+)-cercosporin (C29H26O10)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O

InChI

InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1

InChIKey

MXLWQNCWIIZUQT-GHMZBOCLSA-N

Compound name

7,19-dihydroxy-5,21-bis[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione

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]+	535.15988	235.1
[M+Na]+	557.14182	242.8
[M-H]-	533.14532	239.9
[M+NH4]+	552.18642	241.4
[M+K]+	573.11576	249.2
[M+H-H2O]+	517.14986	228.1
[M+HCOO]-	579.15080	240.5
[M+CH3COO]-	593.16645	241.2
[M+Na-2H]-	555.12727	237.1
[M]+	534.15205	247.3
[M]-	534.15315	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.15988

235.1

[M+Na]+

557.14182

242.8

[M-H]-

533.14532

239.9

[M+NH4]+

552.18642

241.4

[M+K]+

573.11576

249.2

[M+H-H2O]+

517.14986

228.1

[M+HCOO]-

579.15080

240.5

[M+CH3COO]-

593.16645

241.2

[M+Na-2H]-

555.12727

237.1

[M]+

534.15205

247.3

[M]-

534.15315

247.3

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

(+)-cercosporin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe