PubChemLite - Desacetylravidomycin (C29H31NO8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([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)N(C)C)O

InChI

InChI=1S/C29H31NO8/c1-7-14-10-17-21(19(11-14)35-5)16-12-20(36-6)23-18(31)9-8-15(22(23)27(16)38-29(17)34)28-26(33)24(30(3)4)25(32)13(2)37-28/h7-13,24-26,28,31-33H,1H2,2-6H3/t13-,24-,25-,26+,28-/m1/s1

InChIKey

ZHXCTIMNNKVMJM-JSPLCZCHSA-N

Compound name

4-[(2R,3S,4R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-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]+	522.21224	230.2
[M+Na]+	544.19418	238.7
[M-H]-	520.19768	239.0
[M+NH4]+	539.23878	235.3
[M+K]+	560.16812	238.4
[M+H-H2O]+	504.20222	219.2
[M+HCOO]-	566.20316	240.8
[M+CH3COO]-	580.21881	256.0
[M+Na-2H]-	542.17963	229.1
[M]+	521.20441	238.4
[M]-	521.20551	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.21224

230.2

[M+Na]+

544.19418

238.7

[M-H]-

520.19768

239.0

[M+NH4]+

539.23878

235.3

[M+K]+

560.16812

238.4

[M+H-H2O]+

504.20222

219.2

[M+HCOO]-

566.20316

240.8

[M+CH3COO]-

580.21881

256.0

[M+Na-2H]-

542.17963

229.1

[M]+

521.20441

238.4

[M]-

521.20551

238.4

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

Desacetylravidomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe