CID 6436015

Sclerotiorin

Structural Information

Molecular Formula
C21H23ClO5
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

compound 2d structure
1
Annotation Hits

41
References

98
Patents

390.1234 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.