CID 471680

Ct1115

Structural Information

Molecular Formula
C28H46N2O3
SMILES
CCCCCCCCNCC(CCCCCCCCCN1C(=O)CC2=CC=CC=C2C1=O)O
InChI
InChI=1S/C28H46N2O3/c1-2-3-4-5-10-15-20-29-23-25(31)18-12-9-7-6-8-11-16-21-30-27(32)22-24-17-13-14-19-26(24)28(30)33/h13-14,17,19,25,29,31H,2-12,15-16,18,20-23H2,1H3
InChIKey
KUKQEEPRBGBVRU-UHFFFAOYSA-N
Compound name
2-[10-hydroxy-11-(octylamino)undecyl]-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

458.35083 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.35811 220.8
[M+Na]+ 481.34005 220.5
[M-H]- 457.34355 219.1
[M+NH4]+ 476.38465 228.0
[M+K]+ 497.31399 213.9
[M+H-H2O]+ 441.34809 210.7
[M+HCOO]- 503.34903 233.8
[M+CH3COO]- 517.36468 240.1
[M+Na-2H]- 479.32550 217.1
[M]+ 458.35028 224.5
[M]- 458.35138 224.5
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

patents stripe