CID 42608034

Macrourone c

Structural Information

Molecular Formula
C30H36O6
SMILES
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)/C)C
InChI
InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-13-22-28(34)23(12-9-18(3)4)30-27(29(22)35)25(33)16-26(36-30)21-14-11-20(31)15-24(21)32/h7,9-11,14-15,26,31-32,34-35H,6,8,12-13,16H2,1-5H3/b19-10+/t26-/m0/s1
InChIKey
MSLVKOCWDVHASC-XBPZWBIKSA-N
Compound name
(2S)-2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.2512 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25848 224.2
[M+Na]+ 515.24042 228.0
[M-H]- 491.24392 226.2
[M+NH4]+ 510.28502 228.8
[M+K]+ 531.21436 222.7
[M+H-H2O]+ 475.24846 216.1
[M+HCOO]- 537.24940 231.4
[M+CH3COO]- 551.26505 240.6
[M+Na-2H]- 513.22587 215.5
[M]+ 492.25065 225.0
[M]- 492.25175 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.