PubChemLite - Gilvocarcin v (C27H26O9)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H]1[C@@H]([C@H]([C@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)O)O

InChI

InChI=1S/C27H26O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(29)7-6-13(20(21)25(14)36-27(15)32)26-23(31)22(30)24(35-26)11(2)28/h5-11,22-24,26,28-31H,1H2,2-4H3/t11-,22-,23-,24+,26-/m1/s1

InChIKey

XCWHINLKQMCRON-UCDARZNSSA-N

Compound name

4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-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]+	495.16496	217.1
[M+Na]+	517.14690	226.3
[M-H]-	493.15040	224.4
[M+NH4]+	512.19150	224.2
[M+K]+	533.12084	225.0
[M+H-H2O]+	477.15494	209.6
[M+HCOO]-	539.15588	227.2
[M+CH3COO]-	553.17153	241.2
[M+Na-2H]-	515.13235	215.3
[M]+	494.15713	225.6
[M]-	494.15823	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16496

217.1

[M+Na]+

517.14690

226.3

[M-H]-

493.15040

224.4

[M+NH4]+

512.19150

224.2

[M+K]+

533.12084

225.0

[M+H-H2O]+

477.15494

209.6

[M+HCOO]-

539.15588

227.2

[M+CH3COO]-

553.17153

241.2

[M+Na-2H]-

515.13235

215.3

[M]+

494.15713

225.6

[M]-

494.15823

225.6

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

Gilvocarcin v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe