CID 158186

Pseudolaric acid c

Structural Information

Molecular Formula
C21H26O7
SMILES
CC(=CC=C[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)C(=O)O
InChI
InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/t15-,19+,20+,21-/m0/s1
InChIKey
RBXVTEUAOTYIME-NOOVBMIQSA-N
Compound name
5-[(1R,7S,8R,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

390.16785 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17513 186.3
[M+Na]+ 413.15707 189.8
[M-H]- 389.16057 189.8
[M+NH4]+ 408.20167 202.7
[M+K]+ 429.13101 190.1
[M+H-H2O]+ 373.16511 182.9
[M+HCOO]- 435.16605 195.4
[M+CH3COO]- 449.18170 214.8
[M+Na-2H]- 411.14252 186.3
[M]+ 390.16730 183.5
[M]- 390.16840 183.5
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.