CID 152840

Mollicellin d

Structural Information

Molecular Formula
C21H21ClO6
SMILES
CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)CO)O)Cl)C)O)CC=C(C)C
InChI
InChI=1S/C21H21ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7,23-25H,6,8H2,1-4H3
InChIKey
AINFZKIGIQBKDM-UHFFFAOYSA-N
Compound name
8-chloro-2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.10266 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10994 191.2
[M+Na]+ 427.09188 201.5
[M-H]- 403.09538 196.6
[M+NH4]+ 422.13648 201.6
[M+K]+ 443.06582 203.5
[M+H-H2O]+ 387.09992 186.9
[M+HCOO]- 449.10086 199.6
[M+CH3COO]- 463.11651 222.6
[M+Na-2H]- 425.07733 191.2
[M]+ 404.10211 196.4
[M]- 404.10321 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe