CID 101887539

4,6-dihydroxy-5-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienyl]isoindolin-1-one

Structural Information

Molecular Formula
C23H31NO3
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C2C(=C1O)CNC2=O)O)/C)/C)C
InChI
InChI=1S/C23H31NO3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-21(25)13-19-20(22(18)26)14-24-23(19)27/h7,9,11,13,25-26H,5-6,8,10,12,14H2,1-4H3,(H,24,27)/b16-9+,17-11+
InChIKey
CADSRKLISUDMAF-BTMZFSHUSA-N
Compound name
4,6-dihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.2304 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.23768 196.2
[M+Na]+ 392.21962 200.4
[M-H]- 368.22312 194.3
[M+NH4]+ 387.26422 208.4
[M+K]+ 408.19356 193.1
[M+H-H2O]+ 352.22766 189.9
[M+HCOO]- 414.22860 207.6
[M+CH3COO]- 428.24425 214.7
[M+Na-2H]- 390.20507 189.1
[M]+ 369.22985 195.0
[M]- 369.23095 195.0
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.