CID 5281419

Mammeisin

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
InChI
InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3
InChIKey
JIFOADIANOIMSK-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

10
Patents

406.178 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 198.7
[M+Na]+ 429.16722 205.8
[M-H]- 405.17072 204.6
[M+NH4]+ 424.21182 208.0
[M+K]+ 445.14116 201.9
[M+H-H2O]+ 389.17526 190.3
[M+HCOO]- 451.17620 213.3
[M+CH3COO]- 465.19185 225.9
[M+Na-2H]- 427.15267 196.3
[M]+ 406.17745 202.7
[M]- 406.17855 202.7
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