CID 3079365

125503-58-4

Structural Information

Molecular Formula
C34H52N2O4
SMILES
CC(CCC1CC2CCCCC2N1C)OC(=O)C3=CC=CC=C3C(=O)OC(C)CCC4CC5CCCCC5N4C
InChI
InChI=1S/C34H52N2O4/c1-23(17-19-27-21-25-11-5-9-15-31(25)35(27)3)39-33(37)29-13-7-8-14-30(29)34(38)40-24(2)18-20-28-22-26-12-6-10-16-32(26)36(28)4/h7-8,13-14,23-28,31-32H,5-6,9-12,15-22H2,1-4H3
InChIKey
AIBOMSHSZXCVSD-UHFFFAOYSA-N
Compound name
bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3927 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.39998 242.9
[M+Na]+ 575.38192 238.8
[M-H]- 551.38542 247.7
[M+NH4]+ 570.42652 248.9
[M+K]+ 591.35586 234.3
[M+H-H2O]+ 535.38996 232.9
[M+HCOO]- 597.39090 245.1
[M+CH3COO]- 611.40655 254.6
[M+Na-2H]- 573.36737 227.5
[M]+ 552.39215 238.0
[M]- 552.39325 238.0
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.