CID 10339247

(s)-neomammein

Structural Information

Molecular Formula
C22H28O5
SMILES
CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O
InChI
InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3
InChIKey
FSOGIJPGPZWNGO-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-propylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6585
Patents

372.19366 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.200936 189.6
[M+Na]+ 395.182878 197.0
[M-H]- 371.186384 192.3
[M+NH4]+ 390.227483 201.0
[M+K]+ 411.156818 193.9
[M+H-H2O]+ 355.190920 182.9
[M+HCOO]- 417.191861 204.0
[M+CH3COO]- 431.207511 220.8
[M+Na-2H]- 393.168326 186.5
[M]+ 372.19311142 195.4
[M]- 372.19420858 195.4
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