CID 14164492

Emeguisin a

Structural Information

Molecular Formula
C23H23ClO5
SMILES
C/C=C(\C)/C1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)Cl)/C(=C/C)/C)C)O
InChI
InChI=1S/C23H23ClO5/c1-7-10(3)14-9-15(25)12(5)20-17(14)23(27)29-21-13(6)19(26)18(24)16(11(4)8-2)22(21)28-20/h7-9,25-26H,1-6H3/b10-7+,11-8+
InChIKey
NNSBJESOIUHEGF-AMMQDNIMSA-N
Compound name
1,7-bis[(E)-but-2-en-2-yl]-2-chloro-3,9-dihydroxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

414.1234 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13068 194.4
[M+Na]+ 437.11262 204.7
[M-H]- 413.11612 200.9
[M+NH4]+ 432.15722 205.2
[M+K]+ 453.08656 206.1
[M+H-H2O]+ 397.12066 190.2
[M+HCOO]- 459.12160 202.8
[M+CH3COO]- 473.13725 227.5
[M+Na-2H]- 435.09807 192.8
[M]+ 414.12285 199.2
[M]- 414.12395 199.2
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