PubChemLite - Toromycin (C27H26O9)

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)O)O

InChI

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

InChIKey

MSXWAMODDZJPTG-QGZLGSDISA-N

Compound name

8-ethenyl-1-hydroxy-10,12-dimethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[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	219.0
[M+Na]+	517.14690	234.5
[M+NH4]+	512.19150	223.6
[M+K]+	533.12084	229.0
[M-H]-	493.15040	224.6
[M+Na-2H]-	515.13235	219.1
[M]+	494.15713	222.9
[M]-	494.15823	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16496

219.0

[M+Na]+

517.14690

234.5

[M+NH4]+

512.19150

223.6

[M+K]+

533.12084

229.0

[M-H]-

493.15040

224.6

[M+Na-2H]-

515.13235

219.1

[M]+

494.15713

222.9

[M]-

494.15823

222.9

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

Toromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe