PubChemLite - Sclerotiorin (C21H23ClO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1

InChIKey

SWJLTKXURNHVHE-UPWXJBBJSA-N

Compound name

[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate

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]+	391.13068	185.5
[M+Na]+	413.11262	194.1
[M-H]-	389.11612	190.6
[M+NH4]+	408.15722	200.3
[M+K]+	429.08656	190.3
[M+H-H2O]+	373.12066	181.0
[M+HCOO]-	435.12160	196.7
[M+CH3COO]-	449.13725	222.0
[M+Na-2H]-	411.09807	184.4
[M]+	390.12285	192.6
[M]-	390.12395	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.13068

185.5

[M+Na]+

413.11262

194.1

[M-H]-

389.11612

190.6

[M+NH4]+

408.15722

200.3

[M+K]+

429.08656

190.3

[M+H-H2O]+

373.12066

181.0

[M+HCOO]-

435.12160

196.7

[M+CH3COO]-

449.13725

222.0

[M+Na-2H]-

411.09807

184.4

[M]+

390.12285

192.6

[M]-

390.12395

192.6

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

Sclerotiorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe