CID 66687139

1,2,3-propanetricarboxamide, n1,n2,n3-tris(2-methylcyclohexyl)-

Structural Information

Molecular Formula
C27H47N3O3
SMILES
CC1CCCCC1NC(=O)CC(CC(=O)NC2CCCCC2C)C(=O)NC3CCCCC3C
InChI
InChI=1S/C27H47N3O3/c1-18-10-4-7-13-22(18)28-25(31)16-21(27(33)30-24-15-9-6-12-20(24)3)17-26(32)29-23-14-8-5-11-19(23)2/h18-24H,4-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKey
NWDVCUXGELFJOC-UHFFFAOYSA-N
Compound name
1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

734
Patents

461.36176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.369036 216.4
[M+Na]+ 484.350978 209.3
[M-H]- 460.354484 221.1
[M+NH4]+ 479.395583 222.3
[M+K]+ 500.324918 206.6
[M+H-H2O]+ 444.359020 206.5
[M+HCOO]- 506.359961 224.8
[M+CH3COO]- 520.375611 244.9
[M+Na-2H]- 482.336426 206.7
[M]+ 461.36121142 203.2
[M]- 461.36230858 203.2
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