CID 71308241

Momordol

Structural Information

Molecular Formula
C26H48O5
SMILES
CCC1C(=O)C=CC(C1(C)CCCC(C)CCC(C)C(CC(C(CC)CO)O)O)(C)O
InChI
InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3
InChIKey
HDAGCVMZABLHLE-UHFFFAOYSA-N
Compound name
5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

440.3502 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.35748 212.4
[M+Na]+ 463.33942 212.3
[M-H]- 439.34292 208.2
[M+NH4]+ 458.38402 223.2
[M+K]+ 479.31336 209.8
[M+H-H2O]+ 423.34746 208.7
[M+HCOO]- 485.34840 218.5
[M+CH3COO]- 499.36405 229.6
[M+Na-2H]- 461.32487 203.5
[M]+ 440.34965 213.7
[M]- 440.35075 213.7
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