PubChemLite - Rubrorotiorin (C23H23ClO5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl

InChI

InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23-/m0/s1

InChIKey

QJSWSNAZIVGTFZ-NPQXMUAYSA-N

Compound name

(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-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]+	415.13068	196.4
[M+Na]+	437.11262	206.0
[M-H]-	413.11612	203.1
[M+NH4]+	432.15722	211.6
[M+K]+	453.08656	201.9
[M+H-H2O]+	397.12066	192.5
[M+HCOO]-	459.12160	206.0
[M+CH3COO]-	473.13725	227.9
[M+Na-2H]-	435.09807	194.3
[M]+	414.12285	204.5
[M]-	414.12395	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13068

196.4

[M+Na]+

437.11262

206.0

[M-H]-

413.11612

203.1

[M+NH4]+

432.15722

211.6

[M+K]+

453.08656

201.9

[M+H-H2O]+

397.12066

192.5

[M+HCOO]-

459.12160

206.0

[M+CH3COO]-

473.13725

227.9

[M+Na-2H]-

435.09807

194.3

[M]+

414.12285

204.5

[M]-

414.12395

204.5

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

Rubrorotiorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe